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

• ChemBase编号: 560955
• 分子式: C13H17N3O3
• 平均质量: 263.29238
• 单一同位素质量: 263.12699142
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NC)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)NC
• InChI: InChI=1S/C13H17N3O3/c1-3-19-7-6-16-11-5-4-9(12(17)14-2)8-10(11)15-13(16)18/h4-5,8H,3,6-7H2,1-2H3,(H,14,17)(H,15,18)
• InChIKey: AVXFFSZKOARQPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.73661
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5745573
• LogD (pH = 7.4): 0.57455564
• Log P: 0.57455754
• 摩尔折射率: 72.8779 cm^3
• 极化性: 26.538889 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.39
• LOG S: -1.51
• 极化表面积: 76.12 Å^2
• 可自由旋转的化学键: 5