N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)pent-4-enamide

• ChemBase编号: 355136
• 分子式: C17H19F3N2O2
• 平均质量: 340.3401696
• 单一同位素质量: 340.13986252
• SMILES: N1(C(=O)CC(C1)NC(=O)CCC=C)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: C=CCCC(=O)NC1CC(=O)N(C1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C17H19F3N2O2/c1-2-3-8-15(23)21-13-9-16(24)22(11-13)10-12-6-4-5-7-14(12)17(18,19)20/h2,4-7,13H,1,3,8-11H2,(H,21,23)
• InChIKey: QFKYSVYYKXQXCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)pent-4-enamide
• IUPAC传统名: N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)pent-4-enamide
• 别名: N-{5-oxo-1-[2-(trifluoromethyl)benzyl]-3-pyrrolidinyl}-4-pentenamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.325042
• LogD (pH = 7.4): 2.325042
• Log P: 2.3250422
• 摩尔折射率: 83.9227 cm^3
• 极化性: 31.289928 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.971776

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.25
• LOG S: -3.33
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6