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

• ChemBase编号: 345360
• 分子式: C23H25F3N2O3
• 平均质量: 434.4514096
• 单一同位素质量: 434.18172733
• SMILES: C(c1cc(CNC(=O)CCC2(NC(=O)CC2)Cc2cc(OC)ccc2)ccc1)(F)(F)F
• Canonical SMILES: COc1cccc(c1)CC1(CCC(=O)NCc2cccc(c2)C(F)(F)F)CCC(=O)N1
• InChI: InChI=1S/C23H25F3N2O3/c1-31-19-7-3-4-16(13-19)14-22(11-9-21(30)28-22)10-8-20(29)27-15-17-5-2-6-18(12-17)23(24,25)26/h2-7,12-13H,8-11,14-15H2,1H3,(H,27,29)(H,28,30)
• InChIKey: KJUZFSAWHAJXJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.701657
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2821016
• LogD (pH = 7.4): 3.2821016
• Log P: 3.2821019
• 摩尔折射率: 110.4927 cm^3
• 极化性: 41.74182 Å^3
• 极化表面积: 67.43 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: 3
• 质子供体: 2
• Log P: 3.41
• LOG S: -4.03
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 7