A2958/0124533,,, :Molecular Weight461.57588 [g/mol]Molecular Formula资料药品资讯网

A2958/0124533,,,:MolecularWeight461.57588[g/mol]MolecularFormula2020-05-1111:04点击:5
[Synonyms]
A2958/0124533


PropertiesComputedfromStructure:MolecularWeight461.57588[g/mol]MolecularFormulaC26H27N3O3SXLogP4.6H-BondDonor2H-BondAcceptor4RotatableBondCount6TautomerCount4ExactMass461.177312MonoIsotopicMass461.177312TopologicalPolarSurfaceArea84.2HeavyAtomCount33FormalCharge0Complexity720IsotopeAtomCount0DefinedAtomStereoCenterCount0UndefinedAtomStereoCenterCount0DefinedBondStereoCenterCount0UndefinedBondStereoCenterCount0Covalently-BondedUnitCount1

DescriptorsComputedfromStructure:IUPACName:N-[3-[[2-(1,
3-benzoxazol-2-ylsulfanyl)acetyl]amino]phenyl]adamantane-1-carboxamide
CanonicalSMILES:C1C2CC3CC1CC(C2)(C3)C(=O)NC4=CC(=CC=C4)NC(=O)CSC5=NC6=CC=CC=C6O5
InChI:InChI=1/C26H27N3O3S/c30-23(15-33-25-29-21-6-1-2-7-22(21)32-25)27-19-4-3-
5-20(11-19)28-24(31)26-12-16-8-17(13-26)10-18(9-16)14-26/h1-7,11,16-18H,
8-10,12-15H2,(H,27,30)(H,28,31)/f/h27-28H


CompoundInfo:CID:2939237CreateDate:2005-07-29

SimilarCompounds:95Links


SubstanceInfo:Substances:4Links

Category:[forsamestructuresubstances]SubstanceVendors:3Links
Ambinter(1)
SID:26764794-ExternalID:A2958/0124533
ChemBridge(1)
SID:3578137-ExternalID:7419325
ChemSpider(1)
SID:34507139-ExternalID:2212515

TheoreticalProperties:1Link
ChemDB(1)
SID:6164724-ExternalID:6339514

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySaveCompoundID2939237MolecularWeight461.57588[g/mol]MolecularFormulaC26H27N3O3SXLogP4.6H-BondDonor2H-BondAcceptor4Links
ChemicalStructureSearch

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[Structure]

[PropertiesComputedfromStructure]
MolecularWeight461.57588[g/mol]MolecularFormulaC26H27N3O3SXLogP4.6H-BondDonor2H-BondAcceptor4RotatableBondCount6TautomerCount4ExactMass461.177312MonoIsotopicMass461.177312TopologicalPolarSurfaceArea84.2HeavyAtomCount33FormalCharge0Complexity720IsotopeAtomCount0DefinedAtomStereoCenterCount0UndefinedAtomStereoCenterCount0DefinedBondStereoCenterCount0UndefinedBondStereoCenterCount0Covalently-BondedUnitCount1[DescriptorsComputedfromStructure]
IUPACName:N-[3-[[2-(1,
3-benzoxazol-2-ylsulfanyl)acetyl]amino]phenyl]adamantane-1-carboxamide
CanonicalSMILES:C1C2CC3CC1CC(C2)(C3)C(=O)NC4=CC(=CC=C4)NC(=O)CSC5=NC6=CC=CC=C6O5
InChI:InChI=1/C26H27N3O3S/c30-23(15-33-25-29-21-6-1-2-7-22(21)32-25)27-19-4-3-
5-20(11-19)28-24(31)26-12-16-8-17(13-26)10-18(9-16)14-26/h1-7,11,16-18H,
8-10,12-15H2,(H,27,30)(H,28,31)/f/h27-28H