2-cyclobutyl-N-[1-(1H-indol-1-yl)propan-2-yl]-5-(2-methoxyacetamido)-1-methyl-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 374690
• 分子式: C27H31N5O3
• 平均质量: 473.56674
• 单一同位素质量: 473.24268988
• SMILES: n1(c(nc2c1c(C(=O)NC(Cn1ccc3c1cccc3)C)cc(c2)NC(=O)COC)C1CCC1)C
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)NC(Cn1ccc2c1cccc2)C)C)C1CCC1
• InChI: InChI=1S/C27H31N5O3/c1-17(15-32-12-11-18-7-4-5-10-23(18)32)28-27(34)21-13-20(29-24(33)16-35-3)14-22-25(21)31(2)26(30-22)19-8-6-9-19/h4-5,7,10-14,17,19H,6,8-9,15-16H2,1-3H3,(H,28,34)(H,29,33)
• InChIKey: STSGGZLWYVBVPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclobutyl-N-[1-(1H-indol-1-yl)propan-2-yl]-5-(2-methoxyacetamido)-1-methyl-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 2-cyclobutyl-N-[1-(indol-1-yl)propan-2-yl]-6-(2-methoxyacetamido)-3-methyl-1,3-benzodiazole-4-carboxamide
• 别名: 2-cyclobutyl-N-[2-(1H-indol-1-yl)-1-methylethyl]-5-[(methoxyacetyl)amino]-1-methyl-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 12.372575
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3698328
• LogD (pH = 7.4): 3.5071497
• Log P: 3.5092487
• 摩尔折射率: 136.0886 cm^3
• 极化性: 53.541294 Å^3
• 极化表面积: 90.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.3
• LOG S: -7.09
• 极化表面积: 90.18 Å^2
• 可自由旋转的化学键: 7