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

• ChemBase编号: 852673
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCC(CO)(C)C)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)NCC(CO)(C)C
• InChI: InChI=1S/C17H25N3O4/c1-4-24-8-7-20-14-6-5-12(9-13(14)19-16(20)23)15(22)18-10-17(2,3)11-21/h5-6,9,21H,4,7-8,10-11H2,1-3H3,(H,18,22)(H,19,23)
• InChIKey: GKZFHYRAJREALK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.736131
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.91609013
• LogD (pH = 7.4): 0.9160885
• Log P: 0.9160904
• 摩尔折射率: 92.7949 cm^3
• 极化性: 34.523514 Å^3
• 极化表面积: 90.9 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: 3
• Log P: 0.68
• LOG S: -2.37
• 极化表面积: 96.35 Å^2
• 可自由旋转的化学键: 8