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

• ChemBase编号: 375783
• 分子式: C27H29N5O3
• 平均质量: 471.55086
• 单一同位素质量: 471.22703981
• SMILES: c1(c2c(ncn2CCc2ccccc2)cc(c1)NC(=O)COC)C(=O)NC(Cc1cnccc1)C
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)NC(Cc1cccnc1)C)CCc1ccccc1
• InChI: InChI=1S/C27H29N5O3/c1-19(13-21-9-6-11-28-16-21)30-27(34)23-14-22(31-25(33)17-35-2)15-24-26(23)32(18-29-24)12-10-20-7-4-3-5-8-20/h3-9,11,14-16,18-19H,10,12-13,17H2,1-2H3,(H,30,34)(H,31,33)
• InChIKey: HIYVEXDAKDXZCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.372836
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6857822
• LogD (pH = 7.4): 2.8439767
• Log P: 2.8462565
• 摩尔折射率: 136.1538 cm^3
• 极化性: 52.234367 Å^3
• 极化表面积: 98.14 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: 6
• 质子供体: 2
• Log P: 3.16
• LOG S: -4.97
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 9