5-(2-methoxyacetamido)-N-methyl-1-(2-phenylethyl)-N-(thiophen-3-ylmethyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 492584
• 分子式: C25H26N4O3S
• 平均质量: 462.56394
• 单一同位素质量: 462.17256171
• SMILES: c1(C(=O)N(Cc2cscc2)C)c2c(ncn2CCc2ccccc2)cc(c1)NC(=O)COC
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)N(Cc1ccsc1)C)CCc1ccccc1
• InChI: InChI=1S/C25H26N4O3S/c1-28(14-19-9-11-33-16-19)25(31)21-12-20(27-23(30)15-32-2)13-22-24(21)29(17-26-22)10-8-18-6-4-3-5-7-18/h3-7,9,11-13,16-17H,8,10,14-15H2,1-2H3,(H,27,30)
• InChIKey: OPYSAKWMIHAIBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.374263
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.295422
• LogD (pH = 7.4): 3.3618698
• Log P: 3.3628106
• 摩尔折射率: 131.1394 cm^3
• 极化性: 49.938244 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.6
• LOG S: -5.53
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 8