2-cyclobutyl-5-(2-methoxyacetamido)-N,1-dimethyl-N-(thiophen-3-ylmethyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 363351
• 分子式: C22H26N4O3S
• 平均质量: 426.53184
• 单一同位素质量: 426.17256171
• SMILES: n1(c(nc2c1c(C(=O)N(Cc1cscc1)C)cc(c2)NC(=O)COC)C1CCC1)C
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)N(Cc1cscc1)C)C)C1CCC1
• InChI: InChI=1S/C22H26N4O3S/c1-25(11-14-7-8-30-13-14)22(28)17-9-16(23-19(27)12-29-3)10-18-20(17)26(2)21(24-18)15-5-4-6-15/h7-10,13,15H,4-6,11-12H2,1-3H3,(H,23,27)
• InChIKey: BUAVEVLQTHYMNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclobutyl-5-(2-methoxyacetamido)-N,1-dimethyl-N-(thiophen-3-ylmethyl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 2-cyclobutyl-6-(2-methoxyacetamido)-N,3-dimethyl-N-(thiophen-3-ylmethyl)-1,3-benzodiazole-4-carboxamide
• 别名: 2-cyclobutyl-5-[(methoxyacetyl)amino]-N,1-dimethyl-N-(3-thienylmethyl)-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 12.373817
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.562036
• LogD (pH = 7.4): 2.6950836
• Log P: 2.6971061
• 摩尔折射率: 118.2127 cm^3
• 极化性: 45.14866 Å^3
• 极化表面积: 76.46 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: 5
• 质子供体: 1
• Log P: 3.01
• LOG S: -5.46
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6