(1H-1,3-benzodiazol-2-ylmethyl)(methyl)({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)amine

• ChemBase ID: 556526
• Molecular Formular: C24H27N5O
• Molecular Mass: 401.50408
• Monoisotopic Mass: 401.22156051
• SMILES: c1(nc(on1)CN(Cc1nc2c([nH]1)cccc2)C)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: Cc1ccc(cc1)C1(CCCC1)c1noc(n1)CN(Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C24H27N5O/c1-17-9-11-18(12-10-17)24(13-5-6-14-24)23-27-22(30-28-23)16-29(2)15-21-25-19-7-3-4-8-20(19)26-21/h3-4,7-12H,5-6,13-16H2,1-2H3,(H,25,26)
• InChIKey: UKPCVRZBZBUBOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1H-1,3-benzodiazol-2-ylmethyl)(methyl)({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)amine
• IUPAC Traditional name: (1H-1,3-benzodiazol-2-ylmethyl)(methyl)({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)amine
• Synonyms: (1H-benzimidazol-2-ylmethyl)methyl({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.48036
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.201202
• LogD (pH = 7.4): 5.421568
• Log P: 5.425258
• Molar Refractivity: 128.7511 cm^3
• Polarizability: 46.16511 Å^3
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.41
• LOG S: -5.15
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 6