1-(2-ethoxyethyl)-N-[(2-methylpyridin-4-yl)methyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 822585
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCc1cc(ncc1)C)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)NCc1ccnc(c1)C
• InChI: InChI=1S/C19H22N4O3/c1-3-26-9-8-23-17-5-4-15(11-16(17)22-19(23)25)18(24)21-12-14-6-7-20-13(2)10-14/h4-7,10-11H,3,8-9,12H2,1-2H3,(H,21,24)(H,22,25)
• InChIKey: QLSLKNZCKADJGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethoxyethyl)-N-[(2-methylpyridin-4-yl)methyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 1-(2-ethoxyethyl)-N-[(2-methylpyridin-4-yl)methyl]-2-oxo-3H-1,3-benzodiazole-5-carboxamide
• 别名: 1-(2-ethoxyethyl)-N-[(2-methylpyridin-4-yl)methyl]-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.737044
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.811422
• LogD (pH = 7.4): 1.2040229
• Log P: 1.2127284
• 摩尔折射率: 99.9251 cm^3
• 极化性: 36.96854 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.44
• LOG S: -1.79
• 极化表面积: 89.01 Å^2
• 可自由旋转的化学键: 7