7-(2-methoxyacetamido)-N,1-dimethyl-2-phenyl-N-[2-(pyridin-2-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 634587
• 分子式: C26H27N5O3
• 平均质量: 457.52428
• 单一同位素质量: 457.21138975
• SMILES: n1(c(nc2c1c(NC(=O)COC)cc(C(=O)N(CCc1ncccc1)C)c2)c1ccccc1)C
• Canonical SMILES: COCC(=O)Nc1cc(cc2c1n(C)c(n2)c1ccccc1)C(=O)N(CCc1ccccn1)C
• InChI: InChI=1S/C26H27N5O3/c1-30(14-12-20-11-7-8-13-27-20)26(33)19-15-21(28-23(32)17-34-3)24-22(16-19)29-25(31(24)2)18-9-5-4-6-10-18/h4-11,13,15-16H,12,14,17H2,1-3H3,(H,28,32)
• InChIKey: YLVSUNNUNCUZPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.539782
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.626342
• LogD (pH = 7.4): 2.6938846
• Log P: 2.6948168
• 摩尔折射率: 141.7879 cm^3
• 极化性: 51.1443 Å^3
• 极化表面积: 89.35 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: 1
• Log P: 2.37
• LOG S: -5.97
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7