N-benzyl-3-{2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-(2-hydroxyethyl)propanamide

• ChemBase编号: 314746
• 分子式: C24H29FN2O4
• 平均质量: 428.4964632
• 单一同位素质量: 428.21113564
• SMILES: N1C(Cc2c(ccc(c2)OC)F)(CCC(=O)N(Cc2ccccc2)CCO)CCC1=O
• Canonical SMILES: OCCN(C(=O)CCC1(CCC(=O)N1)Cc1cc(OC)ccc1F)Cc1ccccc1
• InChI: InChI=1S/C24H29FN2O4/c1-31-20-7-8-21(25)19(15-20)16-24(11-9-22(29)26-24)12-10-23(30)27(13-14-28)17-18-5-3-2-4-6-18/h2-8,15,28H,9-14,16-17H2,1H3,(H,26,29)
• InChIKey: BMRWHKRVTUBVMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.592786
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0805292
• LogD (pH = 7.4): 2.0805292
• Log P: 2.0805295
• 摩尔折射率: 115.9244 cm^3
• 极化性: 44.68165 Å^3
• 极化表面积: 78.87 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: 2.69
• LOG S: -2.14
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 9