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

• ChemBase编号: 585704
• 分子式: C25H29F3N2O4
• 平均质量: 478.5039696
• 单一同位素质量: 478.20794208
• SMILES: C(c1c(CCNC(=O)CCC2(NC(=O)CC2)Cc2cc(c(cc2)OC)OC)cccc1)(F)(F)F
• Canonical SMILES: COc1cc(ccc1OC)CC1(CCC(=O)NCCc2ccccc2C(F)(F)F)CCC(=O)N1
• InChI: InChI=1S/C25H29F3N2O4/c1-33-20-8-7-17(15-21(20)34-2)16-24(13-10-23(32)30-24)12-9-22(31)29-14-11-18-5-3-4-6-19(18)25(26,27)28/h3-8,15H,9-14,16H2,1-2H3,(H,29,31)(H,30,32)
• InChIKey: MSXKAEOMBJXDGT-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-{2-[2-(trifluoromethyl)phenyl]ethyl}propanamide
• IUPAC传统名: 3-{2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-{2-[2-(trifluoromethyl)phenyl]ethyl}propanamide
• 别名: 3-[2-(3,4-dimethoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-{2-[2-(trifluoromethyl)phenyl]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.673755
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4130917
• LogD (pH = 7.4): 3.4130917
• Log P: 3.413092
• 摩尔折射率: 121.7109 cm^3
• 极化性: 46.12252 Å^3
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.29
• LOG S: -4.01
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 8