N-{[2-fluoro-3-(trifluoromethyl)phenyl]methyl}-4-(2-oxopyrrolidin-1-yl)butanamide

• ChemBase编号: 781249
• 分子式: C16H18F4N2O2
• 平均质量: 346.3199328
• 单一同位素质量: 346.13044071
• SMILES: c1(C(F)(F)F)c(c(CNC(=O)CCCN2C(=O)CCC2)ccc1)F
• Canonical SMILES: O=C(NCc1cccc(c1F)C(F)(F)F)CCCN1CCCC1=O
• InChI: InChI=1S/C16H18F4N2O2/c17-15-11(4-1-5-12(15)16(18,19)20)10-21-13(23)6-2-8-22-9-3-7-14(22)24/h1,4-5H,2-3,6-10H2,(H,21,23)
• InChIKey: SHWBJMSCDODVCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-fluoro-3-(trifluoromethyl)phenyl]methyl}-4-(2-oxopyrrolidin-1-yl)butanamide
• IUPAC传统名: N-{[2-fluoro-3-(trifluoromethyl)phenyl]methyl}-4-(2-oxopyrrolidin-1-yl)butanamide
• 别名: N-[2-fluoro-3-(trifluoromethyl)benzyl]-4-(2-oxopyrrolidin-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 13.271557
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8094809
• LogD (pH = 7.4): 1.8094804
• Log P: 1.809481
• 摩尔折射率: 80.2152 cm^3
• 极化性: 29.55491 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

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.83
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7