1-(2-ethoxyethyl)-N-methyl-2-oxo-N-(pyridin-2-ylmethyl)-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 742231
• 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)N(Cc1ncccc1)C)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)N(Cc1ccccn1)C
• InChI: InChI=1S/C19H22N4O3/c1-3-26-11-10-23-17-8-7-14(12-16(17)21-19(23)25)18(24)22(2)13-15-6-4-5-9-20-15/h4-9,12H,3,10-11,13H2,1-2H3,(H,21,25)
• InChIKey: WMAOTYSLPWUUIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethoxyethyl)-N-methyl-2-oxo-N-(pyridin-2-ylmethyl)-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 1-(2-ethoxyethyl)-N-methyl-2-oxo-N-(pyridin-2-ylmethyl)-3H-1,3-benzodiazole-5-carboxamide
• 别名: 1-(2-ethoxyethyl)-N-methyl-2-oxo-N-(pyridin-2-ylmethyl)-2,3-dihydro-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.744518
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3688194
• LogD (pH = 7.4): 1.3862768
• Log P: 1.3865062
• 摩尔折射率: 99.7081 cm^3
• 极化性: 37.044064 Å^3
• 极化表面积: 74.77 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: 1
• Log P: 0.25
• LOG S: -0.91
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 7