3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-methyl-N-{[4-(trifluoromethyl)phenyl]methyl}propanamide

• ChemBase编号: 335286
• 分子式: C21H23F3N2O3
• 平均质量: 408.4141296
• 单一同位素质量: 408.16607727
• SMILES: C(c1ccc(CN(C(=O)CCC2(NC(=O)CC2)Cc2occc2)C)cc1)(F)(F)F
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N(Cc1ccc(cc1)C(F)(F)F)C)Cc1ccco1
• InChI: InChI=1S/C21H23F3N2O3/c1-26(14-15-4-6-16(7-5-15)21(22,23)24)19(28)9-11-20(10-8-18(27)25-20)13-17-3-2-12-29-17/h2-7,12H,8-11,13-14H2,1H3,(H,25,27)
• InChIKey: ZNXPLVPMXFJKBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-methyl-N-{[4-(trifluoromethyl)phenyl]methyl}propanamide
• IUPAC传统名: 3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-methyl-N-{[4-(trifluoromethyl)phenyl]methyl}propanamide
• 别名: 3-[2-(2-furylmethyl)-5-oxo-2-pyrrolidinyl]-N-methyl-N-[4-(trifluoromethyl)benzyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.838201
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4949942
• LogD (pH = 7.4): 2.4949942
• Log P: 2.4949944
• 摩尔折射率: 101.4275 cm^3
• 极化性: 38.002552 Å^3
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.8
• LOG S: -3.63
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 7