N-[(2,4,5-trifluorophenyl)methyl]oxolane-3-carboxamide

• ChemBase编号: 438685
• 分子式: C12H12F3NO2
• 平均质量: 259.2243896
• 单一同位素质量: 259.08201329
• SMILES: C(=O)(C1COCC1)NCc1c(cc(c(c1)F)F)F
• Canonical SMILES: O=C(C1COCC1)NCc1cc(F)c(cc1F)F
• InChI: InChI=1S/C12H12F3NO2/c13-9-4-11(15)10(14)3-8(9)5-16-12(17)7-1-2-18-6-7/h3-4,7H,1-2,5-6H2,(H,16,17)
• InChIKey: WENZBTHTLDRMHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4,5-trifluorophenyl)methyl]oxolane-3-carboxamide
• IUPAC传统名: N-[(2,4,5-trifluorophenyl)methyl]oxolane-3-carboxamide
• 别名: N-(2,4,5-trifluorobenzyl)tetrahydrofuran-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.904137
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4783112
• LogD (pH = 7.4): 1.47831
• Log P: 1.4783113
• 摩尔折射率: 58.6201 cm^3
• 极化性: 21.835848 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 0.69
• LOG S: -1.68
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 3