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

• ChemBase编号: 390302
• 分子式: C26H28N4O3S
• 平均质量: 476.59052
• 单一同位素质量: 476.18821178
• SMILES: n1(c(nc2c1c(C(=O)N(Cc1sc3c(c1)cccc3)C)cc(c2)NC(=O)COC)C1CCC1)C
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)N(Cc1cc2c(s1)cccc2)C)C)C1CCC1
• InChI: InChI=1S/C26H28N4O3S/c1-29(14-19-11-17-7-4-5-10-22(17)34-19)26(32)20-12-18(27-23(31)15-33-3)13-21-24(20)30(2)25(28-21)16-8-6-9-16/h4-5,7,10-13,16H,6,8-9,14-15H2,1-3H3,(H,27,31)
• InChIKey: HAMIGVIMOKEBKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.373807
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7902153
• LogD (pH = 7.4): 3.9231088
• Log P: 3.9251282
• 摩尔折射率: 134.2311 cm^3
• 极化性: 52.652782 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: 4.39
• LOG S: -6.79
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6