1-(4-fluorophenyl)-N-{2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl}cyclopropane-1-carboxamide

• ChemBase编号: 702142
• 分子式: C19H17F4NO2
• 平均质量: 367.3373928
• 单一同位素质量: 367.11954167
• SMILES: C1(CC1)(C(=O)NCC(c1c(C(F)(F)F)cccc1)O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1)C(=O)NCC(c1ccccc1C(F)(F)F)O
• InChI: InChI=1S/C19H17F4NO2/c20-13-7-5-12(6-8-13)18(9-10-18)17(26)24-11-16(25)14-3-1-2-4-15(14)19(21,22)23/h1-8,16,25H,9-11H2,(H,24,26)
• InChIKey: HFXRTUNCAQVYCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-N-{2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-fluorophenyl)-N-{2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl}cyclopropane-1-carboxamide
• 别名: 1-(4-fluorophenyl)-N-{2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.119663
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.777691
• LogD (pH = 7.4): 3.7776902
• Log P: 3.777691
• 摩尔折射率: 88.123 cm^3
• 极化性: 32.875763 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.8
• LOG S: -4.27
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6