2-cyclobutyl-5-(2-methoxyacetamido)-N-[2-(4-methoxyphenyl)ethyl]-1-methyl-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 327791
• 分子式: C25H30N4O4
• 平均质量: 450.5301
• 单一同位素质量: 450.22670546
• SMILES: n1(c(nc2c1c(C(=O)NCCc1ccc(cc1)OC)cc(c2)NC(=O)COC)C1CCC1)C
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)NCCc1ccc(cc1)OC)C)C1CCC1
• InChI: InChI=1S/C25H30N4O4/c1-29-23-20(25(31)26-12-11-16-7-9-19(33-3)10-8-16)13-18(27-22(30)15-32-2)14-21(23)28-24(29)17-5-4-6-17/h7-10,13-14,17H,4-6,11-12,15H2,1-3H3,(H,26,31)(H,27,30)
• InChIKey: FQPPSMKURMEFBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.372278
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6835716
• LogD (pH = 7.4): 2.821861
• Log P: 2.823978
• 摩尔折射率: 127.4284 cm^3
• 极化性: 49.00804 Å^3
• 极化表面积: 94.48 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: 6
• 质子供体: 2
• Log P: 3.44
• LOG S: -6.28
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 7