N-(1H-1,3-benzodiazol-2-ylmethyl)-N-methyl-1-[(4-methylphenyl)amino]cyclopentane-1-carboxamide

• ChemBase ID: 410044
• Molecular Formular: C22H26N4O
• Molecular Mass: 362.46804
• Monoisotopic Mass: 362.21066147
• SMILES: c1(nc2c([nH]1)cccc2)CN(C(=O)C1(Nc2ccc(cc2)C)CCCC1)C
• Canonical SMILES: Cc1ccc(cc1)NC1(CCCC1)C(=O)N(Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C22H26N4O/c1-16-9-11-17(12-10-16)25-22(13-5-6-14-22)21(27)26(2)15-20-23-18-7-3-4-8-19(18)24-20/h3-4,7-12,25H,5-6,13-15H2,1-2H3,(H,23,24)
• InChIKey: CTKULFIGECGMKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-1,3-benzodiazol-2-ylmethyl)-N-methyl-1-[(4-methylphenyl)amino]cyclopentane-1-carboxamide
• IUPAC Traditional name: N-(1H-1,3-benzodiazol-2-ylmethyl)-N-methyl-1-[(4-methylphenyl)amino]cyclopentane-1-carboxamide
• Synonyms: N-(1H-benzimidazol-2-ylmethyl)-N-methyl-1-[(4-methylphenyl)amino]cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.469365
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6190486
• LogD (pH = 7.4): 3.7427049
• Log P: 3.744585
• Molar Refractivity: 108.2963 cm^3
• Polarizability: 42.38269 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.96
• LOG S: -5.23
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5