7-(2-methoxyacetamido)-1-methyl-2-phenyl-N-[1-(thiophen-3-yl)propan-2-yl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 376711
• 分子式: C25H26N4O3S
• 平均质量: 462.56394
• 单一同位素质量: 462.17256171
• SMILES: n1(c(nc2c1c(NC(=O)COC)cc(C(=O)NC(Cc1cscc1)C)c2)c1ccccc1)C
• Canonical SMILES: COCC(=O)Nc1cc(cc2c1n(C)c(n2)c1ccccc1)C(=O)NC(Cc1cscc1)C
• InChI: InChI=1S/C25H26N4O3S/c1-16(11-17-9-10-33-15-17)26-25(31)19-12-20(27-22(30)14-32-3)23-21(13-19)28-24(29(23)2)18-7-5-4-6-8-18/h4-10,12-13,15-16H,11,14H2,1-3H3,(H,26,31)(H,27,30)
• InChIKey: RSJPXIXPNLDFAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.539746
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.8308456
• LogD (pH = 7.4): 3.8556502
• Log P: 3.8560069
• 摩尔折射率: 141.1505 cm^3
• 极化性: 50.68545 Å^3
• 极化表面积: 85.25 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: 5
• 质子供体: 2
• Log P: 4.3
• LOG S: -6.46
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 7