N-[2-(4-chlorophenyl)ethyl]-5-(2-methoxyacetamido)-1-methyl-2-(pyridin-4-yl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 412725
• 分子式: C25H24ClN5O3
• 平均质量: 477.94276
• 单一同位素质量: 477.15676733
• SMILES: n1(c(nc2c1c(C(=O)NCCc1ccc(Cl)cc1)cc(c2)NC(=O)COC)c1ccncc1)C
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)NCCc1ccc(cc1)Cl)C)c1ccncc1
• InChI: InChI=1S/C25H24ClN5O3/c1-31-23-20(25(33)28-12-7-16-3-5-18(26)6-4-16)13-19(29-22(32)15-34-2)14-21(23)30-24(31)17-8-10-27-11-9-17/h3-6,8-11,13-14H,7,12,15H2,1-2H3,(H,28,33)(H,29,32)
• InChIKey: VBKCTSYBHZWAHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.371435
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0095775
• LogD (pH = 7.4): 3.0448937
• Log P: 3.045362
• 摩尔折射率: 142.2738 cm^3
• 极化性: 51.162704 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.63
• LOG S: -6.55
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 7