7-(2-methoxyacetamido)-1-methyl-N-[(4-methylphenyl)methyl]-2-phenyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 469480
• 分子式: C26H26N4O3
• 平均质量: 442.50964
• 单一同位素质量: 442.20049071
• SMILES: n1(c(nc2c1c(NC(=O)COC)cc(C(=O)NCc1ccc(cc1)C)c2)c1ccccc1)C
• Canonical SMILES: COCC(=O)Nc1cc(cc2c1n(C)c(n2)c1ccccc1)C(=O)NCc1ccc(cc1)C
• InChI: InChI=1S/C26H26N4O3/c1-17-9-11-18(12-10-17)15-27-26(32)20-13-21(28-23(31)16-33-3)24-22(14-20)29-25(30(24)2)19-7-5-4-6-8-19/h4-14H,15-16H2,1-3H3,(H,27,32)(H,28,31)
• InChIKey: YIHMZPCQNWXLEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.53958
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.8586369
• LogD (pH = 7.4): 3.883394
• Log P: 3.88375
• 摩尔折射率: 139.9121 cm^3
• 极化性: 50.13198 Å^3
• 极化表面积: 85.25 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: 5
• 质子供体: 2
• Log P: 4.72
• LOG S: -6.77
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 6