N-{[3-(trifluoromethoxy)phenyl]methyl}oxolane-3-carboxamide

• ChemBase编号: 492210
• 分子式: C13H14F3NO3
• 平均质量: 289.2503696
• 单一同位素质量: 289.09257797
• SMILES: C(Oc1cc(CNC(=O)C2COCC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(C1COCC1)NCc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C13H14F3NO3/c14-13(15,16)20-11-3-1-2-9(6-11)7-17-12(18)10-4-5-19-8-10/h1-3,6,10H,4-5,7-8H2,(H,17,18)
• InChIKey: JRPPBDCJMKXMFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(trifluoromethoxy)phenyl]methyl}oxolane-3-carboxamide
• IUPAC传统名: N-{[3-(trifluoromethoxy)phenyl]methyl}oxolane-3-carboxamide
• 别名: N-[3-(trifluoromethoxy)benzyl]tetrahydrofuran-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.474803
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.481317
• LogD (pH = 7.4): 2.4813168
• Log P: 2.481317
• 摩尔折射率: 61.0412 cm^3
• 极化性: 24.50261 Å^3
• 极化表面积: 47.56 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: 1.47
• LOG S: -2.56
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 5