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

• ChemBase编号: 327089
• 分子式: C25H30N4O5
• 平均质量: 466.5295
• 单一同位素质量: 466.22162008
• SMILES: n1(c(nc2c1c(C(=O)NCc1c(ccc(c1)OC)OC)cc(c2)NC(=O)COC)C1CCC1)C
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)NCc1cc(OC)ccc1OC)C)C1CCC1
• InChI: InChI=1S/C25H30N4O5/c1-29-23-19(25(31)26-13-16-10-18(33-3)8-9-21(16)34-4)11-17(27-22(30)14-32-2)12-20(23)28-24(29)15-6-5-7-15/h8-12,15H,5-7,13-14H2,1-4H3,(H,26,31)(H,27,30)
• InChIKey: HFKFKQCMQXBMAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.371537
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.2382576
• LogD (pH = 7.4): 2.3755467
• Log P: 2.3776455
• 摩尔折射率: 129.1366 cm^3
• 极化性: 49.69145 Å^3
• 极化表面积: 103.71 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 3.4
• LOG S: -5.85
• 极化表面积: 103.71 Å^2
• 可自由旋转的化学键: 6