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

• ChemBase编号: 336832
• 分子式: C14H19N3O3
• 平均质量: 277.31896
• 单一同位素质量: 277.14264148
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)N(C)C)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)N(C)C
• InChI: InChI=1S/C14H19N3O3/c1-4-20-8-7-17-12-6-5-10(13(18)16(2)3)9-11(12)15-14(17)19/h5-6,9H,4,7-8H2,1-3H3,(H,15,19)
• InChIKey: HLTOVEPWDMPMLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.744733
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7982335
• LogD (pH = 7.4): 0.7982318
• Log P: 0.7982336
• 摩尔折射率: 77.7746 cm^3
• 极化性: 28.370342 Å^3
• 极化表面积: 61.88 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: 1
• Log P: -0.04
• LOG S: -2.52
• 极化表面积: 67.33 Å^2
• 可自由旋转的化学键: 5