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

• ChemBase编号: 588567
• 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(c1sccc1)CC)c2)c1ccccc1)C
• Canonical SMILES: COCC(=O)Nc1cc(cc2c1n(C)c(n2)c1ccccc1)C(=O)NC(c1cccs1)CC
• InChI: InChI=1S/C25H26N4O3S/c1-4-18(21-11-8-12-33-21)28-25(31)17-13-19(26-22(30)15-32-3)23-20(14-17)27-24(29(23)2)16-9-6-5-7-10-16/h5-14,18H,4,15H2,1-3H3,(H,26,30)(H,28,31)
• InChIKey: WLMGZMYDPYZJPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.539391
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.197353
• LogD (pH = 7.4): 4.2219534
• Log P: 4.222307
• 摩尔折射率: 140.7036 cm^3
• 极化性: 50.686504 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: 4.7
• LOG S: -6.44
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 6