3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]propanamide

• ChemBase编号: 379019
• 分子式: C25H31FN2O6
• 平均质量: 474.5218432
• 单一同位素质量: 474.21661494
• SMILES: N1C(Cc2cc(c(cc2)F)OC)(CCC(=O)NCC(COc2cc(OC)ccc2)O)CCC1=O
• Canonical SMILES: COc1cccc(c1)OCC(CNC(=O)CCC1(CCC(=O)N1)Cc1ccc(c(c1)OC)F)O
• InChI: InChI=1S/C25H31FN2O6/c1-32-19-4-3-5-20(13-19)34-16-18(29)15-27-23(30)8-10-25(11-9-24(31)28-25)14-17-6-7-21(26)22(12-17)33-2/h3-7,12-13,18,29H,8-11,14-16H2,1-2H3,(H,27,30)(H,28,31)
• InChIKey: YXVZUOWLPOKSED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.256417
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.6785253
• LogD (pH = 7.4): 1.6785251
• Log P: 1.6785256
• 摩尔折射率: 123.1007 cm^3
• 极化性: 47.93347 Å^3
• 极化表面积: 106.12 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 2.15
• LOG S: -2.86
• 极化表面积: 106.12 Å^2
• 可自由旋转的化学键: 10