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

• ChemBase编号: 820054
• 分子式: C26H28N4O3S
• 平均质量: 476.59052
• 单一同位素质量: 476.18821178
• SMILES: c1(c2c(ncn2CCc2ccccc2)cc(c1)NC(=O)COC)C(=O)NC(Cc1cscc1)C
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)NC(Cc1cscc1)C)CCc1ccccc1
• InChI: InChI=1S/C26H28N4O3S/c1-18(12-20-9-11-34-16-20)28-26(32)22-13-21(29-24(31)15-33-2)14-23-25(22)30(17-27-23)10-8-19-6-4-3-5-7-19/h3-7,9,11,13-14,16-18H,8,10,12,15H2,1-2H3,(H,28,32)(H,29,31)
• InChIKey: WRXOMUULPGKNNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.372836
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.7744446
• LogD (pH = 7.4): 3.843391
• Log P: 3.8443708
• 摩尔折射率: 135.4165 cm^3
• 极化性: 51.78083 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: 4.3
• LOG S: -5.5
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 9