N-{[2-(trifluoromethoxy)phenyl]methyl}oxane-2-carboxamide

• ChemBase编号: 407597
• 分子式: C14H16F3NO3
• 平均质量: 303.2769496
• 单一同位素质量: 303.10822804
• SMILES: C(Oc1c(CNC(=O)C2OCCCC2)cccc1)(F)(F)F
• Canonical SMILES: O=C(C1CCCCO1)NCc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C14H16F3NO3/c15-14(16,17)21-11-6-2-1-5-10(11)9-18-13(19)12-7-3-4-8-20-12/h1-2,5-6,12H,3-4,7-9H2,(H,18,19)
• InChIKey: ZMOYCYZHPHJMHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(trifluoromethoxy)phenyl]methyl}oxane-2-carboxamide
• IUPAC传统名: N-{[2-(trifluoromethoxy)phenyl]methyl}oxane-2-carboxamide
• 别名: N-[2-(trifluoromethoxy)benzyl]tetrahydro-2H-pyran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.205945
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2371733
• LogD (pH = 7.4): 3.2371674
• Log P: 3.2371733
• 摩尔折射率: 65.3862 cm^3
• 极化性: 26.305584 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: 1.99
• LOG S: -3.11
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 5