methyl 1-(2-methoxyethyl)-3-[2-(6-methylpyridin-2-yl)ethyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylate

• ChemBase编号: 657431
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: c1(=O)n(c2c(n1CCOC)ccc(c2)C(=O)OC)CCc1nc(ccc1)C
• Canonical SMILES: COCCn1c2ccc(cc2n(c1=O)CCc1cccc(n1)C)C(=O)OC
• InChI: InChI=1S/C20H23N3O4/c1-14-5-4-6-16(21-14)9-10-22-18-13-15(19(24)27-3)7-8-17(18)23(20(22)25)11-12-26-2/h4-8,13H,9-12H2,1-3H3
• InChIKey: OZEXHVPCZKPMNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(2-methoxyethyl)-3-[2-(6-methylpyridin-2-yl)ethyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylate
• IUPAC传统名: methyl 1-(2-methoxyethyl)-3-[2-(6-methylpyridin-2-yl)ethyl]-2-oxo-1,3-benzodiazole-5-carboxylate
• 别名: methyl 1-(2-methoxyethyl)-3-[2-(6-methylpyridin-2-yl)ethyl]-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9598695
• LogD (pH = 7.4): 2.1455805
• Log P: 2.148565
• 摩尔折射率: 100.5198 cm^3
• 极化性: 38.55891 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.71
• LOG S: -2.91
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 8