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

• ChemBase编号: 651412
• 分子式: C25H26N4O3S
• 平均质量: 462.56394
• 单一同位素质量: 462.17256171
• SMILES: c1(c2c(ncn2CCc2ccccc2)cc(c1)NC(=O)COC)C(=O)NCCc1sccc1
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)NCCc1cccs1)CCc1ccccc1
• InChI: InChI=1S/C25H26N4O3S/c1-32-16-23(30)28-19-14-21(25(31)26-11-9-20-8-5-13-33-20)24-22(15-19)27-17-29(24)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: WHRMDGWPJCLINH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methoxyacetamido)-1-(2-phenylethyl)-N-[2-(thiophen-2-yl)ethyl]-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-(2-methoxyacetamido)-3-(2-phenylethyl)-N-[2-(thiophen-2-yl)ethyl]-1,3-benzodiazole-4-carboxamide
• 别名: 5-[(methoxyacetyl)amino]-1-(2-phenylethyl)-N-[2-(2-thienyl)ethyl]-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 12.3723755
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.489906
• LogD (pH = 7.4): 3.5592492
• Log P: 3.5602353
• 摩尔折射率: 130.8922 cm^3
• 极化性: 49.941444 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: -6.2
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 9