5-acetamido-1-(2-methoxyethyl)-N-[2-(4-methylphenyl)ethyl]-2-(pyridin-2-yl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 339259
• 分子式: C27H29N5O3
• 平均质量: 471.55086
• 单一同位素质量: 471.22703981
• SMILES: n1(c(nc2c1c(C(=O)NCCc1ccc(cc1)C)cc(c2)NC(=O)C)c1ncccc1)CCOC
• Canonical SMILES: COCCn1c(nc2c1c(cc(c2)NC(=O)C)C(=O)NCCc1ccc(cc1)C)c1ccccn1
• InChI: InChI=1S/C27H29N5O3/c1-18-7-9-20(10-8-18)11-13-29-27(34)22-16-21(30-19(2)33)17-24-25(22)32(14-15-35-3)26(31-24)23-6-4-5-12-28-23/h4-10,12,16-17H,11,13-15H2,1-3H3,(H,29,34)(H,30,33)
• InChIKey: ALMWFWYBIMJKFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetamido-1-(2-methoxyethyl)-N-[2-(4-methylphenyl)ethyl]-2-(pyridin-2-yl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-acetamido-3-(2-methoxyethyl)-N-[2-(4-methylphenyl)ethyl]-2-(pyridin-2-yl)-1,3-benzodiazole-4-carboxamide
• 别名: 5-(acetylamino)-1-(2-methoxyethyl)-N-[2-(4-methylphenyl)ethyl]-2-(2-pyridinyl)-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.549562
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.467696
• LogD (pH = 7.4): 3.4677343
• Log P: 3.467735
• 摩尔折射率: 146.7283 cm^3
• 极化性: 52.924263 Å^3
• 极化表面积: 98.14 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: 6
• 质子供体: 2
• Log P: 3.76
• LOG S: -7.07
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 8