1-(2-ethoxyethyl)-N-[2-(3-methylpyridin-2-yl)ethyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 467846
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCCc1ncccc1C)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)NCCc1ncccc1C
• InChI: InChI=1S/C20H24N4O3/c1-3-27-12-11-24-18-7-6-15(13-17(18)23-20(24)26)19(25)22-10-8-16-14(2)5-4-9-21-16/h4-7,9,13H,3,8,10-12H2,1-2H3,(H,22,25)(H,23,26)
• InChIKey: XKPIBSBVQUQHOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethoxyethyl)-N-[2-(3-methylpyridin-2-yl)ethyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 1-(2-ethoxyethyl)-N-[2-(3-methylpyridin-2-yl)ethyl]-2-oxo-3H-1,3-benzodiazole-5-carboxamide
• 别名: 1-(2-ethoxyethyl)-N-[2-(3-methylpyridin-2-yl)ethyl]-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.738124
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7820884
• LogD (pH = 7.4): 1.9113139
• Log P: 1.9132643
• 摩尔折射率: 104.552 cm^3
• 极化性: 38.80754 Å^3
• 极化表面积: 83.56 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: 4
• 质子供体: 2
• Log P: 1.37
• LOG S: -2.31
• 极化表面积: 89.01 Å^2
• 可自由旋转的化学键: 8