N-[(4-ethylphenyl)methyl]-3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-methylpropanamide

• ChemBase编号: 392076
• 分子式: C25H31FN2O3
• 平均质量: 426.5236432
• 单一同位素质量: 426.23187108
• SMILES: N1C(Cc2c(cc(cc2)OC)F)(CCC(=O)N(Cc2ccc(cc2)CC)C)CCC1=O
• Canonical SMILES: CCc1ccc(cc1)CN(C(=O)CCC1(CCC(=O)N1)Cc1ccc(cc1F)OC)C
• InChI: InChI=1S/C25H31FN2O3/c1-4-18-5-7-19(8-6-18)17-28(2)24(30)12-14-25(13-11-23(29)27-25)16-20-9-10-21(31-3)15-22(20)26/h5-10,15H,4,11-14,16-17H2,1-3H3,(H,27,29)
• InChIKey: ZMHVGZOXCZKDDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethylphenyl)methyl]-3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-methylpropanamide
• IUPAC传统名: N-[(4-ethylphenyl)methyl]-3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-methylpropanamide
• 别名: N-(4-ethylbenzyl)-3-[2-(2-fluoro-4-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 13.62545
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7286212
• LogD (pH = 7.4): 3.7286212
• Log P: 3.7286215
• 摩尔折射率: 119.2743 cm^3
• 极化性: 45.802464 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 3.97
• LOG S: -3.94
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7