(3S)-3-{[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]amino}azepan-2-one

• ChemBase ID: 651757
• Molecular Formular: C16H22N4O
• Molecular Mass: 286.37208
• Monoisotopic Mass: 286.17936134
• SMILES: n1c([nH]c2c1ccc(c2C)C)CN[C@@H]1C(=O)NCCCC1
• Canonical SMILES: O=C1NCCCC[C@@H]1NCc1nc2c([nH]1)c(C)c(cc2)C
• InChI: InChI=1S/C16H22N4O/c1-10-6-7-12-15(11(10)2)20-14(19-12)9-18-13-5-3-4-8-17-16(13)21/h6-7,13,18H,3-5,8-9H2,1-2H3,(H,17,21)(H,19,20)/t13-/m0/s1
• InChIKey: LUCRWAWDZOUFPX-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-{[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]amino}azepan-2-one
• IUPAC Traditional name: (3S)-3-{[(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)methyl]amino}azepan-2-one
• Synonyms: (3S)-3-{[(6,7-dimethyl-1H-benzimidazol-2-yl)methyl]amino}azepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.076438
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.17944944
• LogD (pH = 7.4): 1.6810158
• Log P: 1.8749013
• Molar Refractivity: 82.3167 cm^3
• Polarizability: 33.07446 Å^3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.06
• LOG S: -3.05
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 3