2-cyclobutyl-5-(2-methoxyacetamido)-N,1-dimethyl-N-(quinoxalin-6-ylmethyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 414689
• 分子式: C26H28N6O3
• 平均质量: 472.53892
• 单一同位素质量: 472.22228879
• SMILES: n1(c(nc2c1c(C(=O)N(Cc1cc3nccnc3cc1)C)cc(c2)NC(=O)COC)C1CCC1)C
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)N(Cc1ccc2c(c1)nccn2)C)C)C1CCC1
• InChI: InChI=1S/C26H28N6O3/c1-31(14-16-7-8-20-21(11-16)28-10-9-27-20)26(34)19-12-18(29-23(33)15-35-3)13-22-24(19)32(2)25(30-22)17-5-4-6-17/h7-13,17H,4-6,14-15H2,1-3H3,(H,29,33)
• InChIKey: YJDLYQDULHBWKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.373818
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1073568
• LogD (pH = 7.4): 2.2404733
• Log P: 2.2424965
• 摩尔折射率: 132.4993 cm^3
• 极化性: 52.21326 Å^3
• 极化表面积: 102.24 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: 7
• 质子供体: 1
• Log P: 2.27
• LOG S: -5.77
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 6