N-{[2-fluoro-3-(trifluoromethyl)phenyl]methyl}oxolane-3-carboxamide

• ChemBase编号: 547178
• 分子式: C13H13F4NO2
• 平均质量: 291.2414328
• 单一同位素质量: 291.08824154
• SMILES: c1(C(F)(F)F)c(c(CNC(=O)C2COCC2)ccc1)F
• Canonical SMILES: O=C(C1COCC1)NCc1cccc(c1F)C(F)(F)F
• InChI: InChI=1S/C13H13F4NO2/c14-11-8(2-1-3-10(11)13(15,16)17)6-18-12(19)9-4-5-20-7-9/h1-3,9H,4-7H2,(H,18,19)
• InChIKey: FQGVTSSCJBPNIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-fluoro-3-(trifluoromethyl)phenyl]methyl}oxolane-3-carboxamide
• IUPAC传统名: N-{[2-fluoro-3-(trifluoromethyl)phenyl]methyl}oxolane-3-carboxamide
• 别名: N-[2-fluoro-3-(trifluoromethyl)benzyl]tetrahydrofuran-3-carboxamide

理论计算性质

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.31
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.0707557
• LogD (pH = 7.4): 2.0707545
• Log P: 2.070756
• 摩尔折射率: 64.161 cm^3
• 极化性: 23.580675 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.875816
• 质子受体: 2