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

• ChemBase编号: 394988
• 分子式: C14H16F3N3O3
• 平均质量: 331.2903496
• 单一同位素质量: 331.11437605
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCC(F)(F)F)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)NCC(F)(F)F
• InChI: InChI=1S/C14H16F3N3O3/c1-2-23-6-5-20-11-4-3-9(7-10(11)19-13(20)22)12(21)18-8-14(15,16)17/h3-4,7H,2,5-6,8H2,1H3,(H,18,21)(H,19,22)
• InChIKey: ZUKAFCQKYDWUTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.735722
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5296537
• LogD (pH = 7.4): 1.5296519
• Log P: 1.5296538
• 摩尔折射率: 78.328 cm^3
• 极化性: 27.854597 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 1.69
• LOG S: -2.78
• 极化表面积: 76.12 Å^2
• 可自由旋转的化学键: 7