7-(2-methoxyacetamido)-1-(2-phenylethyl)-N-[2-(thiophen-2-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 578942
• 分子式: C25H26N4O3S
• 平均质量: 462.56394
• 单一同位素质量: 462.17256171
• SMILES: n1c2c(c(NC(=O)COC)cc(C(=O)NCCc3sccc3)c2)n(c1)CCc1ccccc1
• Canonical SMILES: COCC(=O)Nc1cc(cc2c1n(CCc1ccccc1)cn2)C(=O)NCCc1cccs1
• InChI: InChI=1S/C25H26N4O3S/c1-32-16-23(30)28-22-15-19(25(31)26-11-9-20-8-5-13-33-20)14-21-24(22)29(17-27-21)12-10-18-6-3-2-4-7-18/h2-8,13-15,17H,9-12,16H2,1H3,(H,26,31)(H,28,30)
• InChIKey: JMZSFYKEEZBTLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.525477
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4746213
• LogD (pH = 7.4): 3.558981
• Log P: 3.5602353
• 摩尔折射率: 130.8922 cm^3
• 极化性: 49.94118 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.99
• LOG S: -6.28
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 9