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

• ChemBase编号: 356128
• 分子式: C20H21F3N2O4
• 平均质量: 410.3869496
• 单一同位素质量: 410.14534182
• SMILES: N1C(Cc2occc2)(CCC(=O)NCc2ccc(OC(F)(F)F)cc2)CCC1=O
• Canonical SMILES: O=C(NCc1ccc(cc1)OC(F)(F)F)CCC1(CCC(=O)N1)Cc1ccco1
• InChI: InChI=1S/C20H21F3N2O4/c21-20(22,23)29-15-5-3-14(4-6-15)13-24-17(26)7-9-19(10-8-18(27)25-19)12-16-2-1-11-28-16/h1-6,11H,7-10,12-13H2,(H,24,26)(H,25,27)
• InChIKey: RVEXDZZJFGDNSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.392547
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8245811
• LogD (pH = 7.4): 2.824581
• Log P: 2.8245814
• 摩尔折射率: 93.6274 cm^3
• 极化性: 36.947346 Å^3
• 极化表面积: 80.57 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.81
• LOG S: -3.05
• 极化表面积: 80.57 Å^2
• 可自由旋转的化学键: 8