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

• ChemBase编号: 739471
• 分子式: C14H16F3NO3
• 平均质量: 303.2769496
• 单一同位素质量: 303.10822804
• SMILES: C(Oc1c(CCNC(=O)C2COCC2)cccc1)(F)(F)F
• Canonical SMILES: O=C(C1COCC1)NCCc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C14H16F3NO3/c15-14(16,17)21-12-4-2-1-3-10(12)5-7-18-13(19)11-6-8-20-9-11/h1-4,11H,5-9H2,(H,18,19)
• InChIKey: SNUBYAKBYKNIQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.755911
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7699783
• LogD (pH = 7.4): 2.769978
• Log P: 2.7699783
• 摩尔折射率: 65.7962 cm^3
• 极化性: 26.307323 Å^3
• 极化表面积: 47.56 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: 3
• 质子供体: 1
• Log P: 1.85
• LOG S: -2.99
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 6