1-cyclohexyl-3-(cyclopropylmethyl)-N-[2-(dimethylamino)ethyl]-N-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 678380
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: c1(=O)n(c2c(n1C1CCCCC1)ccc(C(=O)N(CCN(C)C)C)c2)CC1CC1
• Canonical SMILES: CN(CCN(C(=O)c1ccc2c(c1)n(CC1CC1)c(=O)n2C1CCCCC1)C)C
• InChI: InChI=1S/C23H34N4O2/c1-24(2)13-14-25(3)22(28)18-11-12-20-21(15-18)26(16-17-9-10-17)23(29)27(20)19-7-5-4-6-8-19/h11-12,15,17,19H,4-10,13-14,16H2,1-3H3
• InChIKey: CRGRDSBOOJVOKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-3-(cyclopropylmethyl)-N-[2-(dimethylamino)ethyl]-N-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 1-cyclohexyl-3-(cyclopropylmethyl)-N-[2-(dimethylamino)ethyl]-N-methyl-2-oxo-1,3-benzodiazole-5-carboxamide
• 别名: 1-cyclohexyl-3-(cyclopropylmethyl)-N-[2-(dimethylamino)ethyl]-N-methyl-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.27720064
• LogD (pH = 7.4): 2.0325115
• Log P: 3.131893
• 摩尔折射率: 116.0737 cm^3
• 极化性: 44.280857 Å^3
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.89
• LOG S: -5.05
• 极化表面积: 50.48 Å^2
• 可自由旋转的化学键: 7