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

• ChemBase编号: 501797
• 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)N(CCc1ncccc1)C)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)N(CCc1ccccn1)C
• InChI: InChI=1S/C20H24N4O3/c1-3-27-13-12-24-18-8-7-15(14-17(18)22-20(24)26)19(25)23(2)11-9-16-6-4-5-10-21-16/h4-8,10,14H,3,9,11-13H2,1-2H3,(H,22,26)
• InChIKey: OSWSTDZLTLZOIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.744642
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.579546
• LogD (pH = 7.4): 1.6229327
• Log P: 1.623519
• 摩尔折射率: 104.4075 cm^3
• 极化性: 38.88242 Å^3
• 极化表面积: 74.77 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: 1
• Log P: 0.66
• LOG S: -1.44
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 8