2-ethyl-7-(2-methoxybenzamido)-1-methyl-N-(3-methylbutyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 372081
• 分子式: C24H30N4O3
• 平均质量: 422.52
• 单一同位素质量: 422.23179084
• SMILES: n1c(n(c2c1cc(C(=O)NCCC(C)C)cc2NC(=O)c1c(OC)cccc1)C)CC
• Canonical SMILES: CCc1nc2c(n1C)c(cc(c2)C(=O)NCCC(C)C)NC(=O)c1ccccc1OC
• InChI: InChI=1S/C24H30N4O3/c1-6-21-26-18-13-16(23(29)25-12-11-15(2)3)14-19(22(18)28(21)4)27-24(30)17-9-7-8-10-20(17)31-5/h7-10,13-15H,6,11-12H2,1-5H3,(H,25,29)(H,27,30)
• InChIKey: BTDRLLNSQLRPGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-7-(2-methoxybenzamido)-1-methyl-N-(3-methylbutyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 2-ethyl-7-(2-methoxybenzamido)-1-methyl-N-(3-methylbutyl)-1,3-benzodiazole-5-carboxamide
• 别名: 2-ethyl-7-[(2-methoxybenzoyl)amino]-1-methyl-N-(3-methylbutyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.427342
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.7116747
• LogD (pH = 7.4): 3.9226592
• Log P: 3.9262288
• 摩尔折射率: 123.3268 cm^3
• 极化性: 47.180603 Å^3
• 极化表面积: 85.25 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: 5
• 质子供体: 2
• Log P: 4.79
• LOG S: -6.48
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 5