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

• ChemBase编号: 321311
• 分子式: C24H27F3N2O4
• 平均质量: 464.4773896
• 单一同位素质量: 464.19229201
• SMILES: C(c1cc(CNC(=O)CCC2(NC(=O)CC2)Cc2cc(c(cc2)OC)OC)ccc1)(F)(F)F
• Canonical SMILES: COc1cc(ccc1OC)CC1(CCC(=O)NCc2cccc(c2)C(F)(F)F)CCC(=O)N1
• InChI: InChI=1S/C24H27F3N2O4/c1-32-19-7-6-16(13-20(19)33-2)14-23(11-9-22(31)29-23)10-8-21(30)28-15-17-4-3-5-18(12-17)24(25,26)27/h3-7,12-13H,8-11,14-15H2,1-2H3,(H,28,30)(H,29,31)
• InChIKey: VJBWVIJRTFVCKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.560757
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1244304
• LogD (pH = 7.4): 3.1244304
• Log P: 3.1244307
• 摩尔折射率: 116.9559 cm^3
• 极化性: 44.2965 Å^3
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.15
• LOG S: -4.01
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 7