4-[(1H-1,3-benzodiazol-2-ylmethyl)amino]-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 313669
• 分子式: C23H22N4O
• 平均质量: 370.44698
• 单一同位素质量: 370.17936134
• SMILES: N1(C(=O)CC(C1)NCc1nc2c([nH]1)cccc2)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=C1CC(CN1Cc1cccc2c1cccc2)NCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C23H22N4O/c28-23-12-18(24-13-22-25-20-10-3-4-11-21(20)26-22)15-27(23)14-17-8-5-7-16-6-1-2-9-19(16)17/h1-11,18,24H,12-15H2,(H,25,26)
• InChIKey: MWWBZDMCWXNKEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1H-1,3-benzodiazol-2-ylmethyl)amino]-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 4-[(1H-1,3-benzodiazol-2-ylmethyl)amino]-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one
• 别名: 4-[(1H-benzimidazol-2-ylmethyl)amino]-1-(1-naphthylmethyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 11.485308
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1638328
• LogD (pH = 7.4): 2.6398683
• Log P: 2.8486168
• 摩尔折射率: 108.7071 cm^3
• 极化性: 44.89958 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.98
• LOG S: -3.54
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5