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

• ChemBase编号: 530644
• 分子式: C14H16F3NO2
• 平均质量: 287.2775496
• 单一同位素质量: 287.11331342
• SMILES: C(c1c(CCNC(=O)C2COCC2)cccc1)(F)(F)F
• Canonical SMILES: O=C(C1COCC1)NCCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C14H16F3NO2/c15-14(16,17)12-4-2-1-3-10(12)5-7-18-13(19)11-6-8-20-9-11/h1-4,11H,5-9H2,(H,18,19)
• InChIKey: JAQHBFCGGNJZCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.891136
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.216715
• LogD (pH = 7.4): 2.216715
• Log P: 2.216715
• 摩尔折射率: 68.6996 cm^3
• 极化性: 25.534225 Å^3
• 极化表面积: 38.33 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: 2
• 质子供体: 1
• Log P: 1.47
• LOG S: -2.55
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 5