N-[2-(2-chlorophenyl)ethyl]-3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide

• ChemBase编号: 357583
• 分子式: C23H26ClFN2O3
• 平均质量: 432.9155432
• 单一同位素质量: 432.1615986
• SMILES: N1C(Cc2c(cc(cc2)OC)F)(CCC(=O)NCCc2c(Cl)cccc2)CCC1=O
• Canonical SMILES: COc1ccc(c(c1)F)CC1(CCC(=O)NCCc2ccccc2Cl)CCC(=O)N1
• InChI: InChI=1S/C23H26ClFN2O3/c1-30-18-7-6-17(20(25)14-18)15-23(12-9-22(29)27-23)11-8-21(28)26-13-10-16-4-2-3-5-19(16)24/h2-7,14H,8-13,15H2,1H3,(H,26,28)(H,27,29)
• InChIKey: PLCQRZKWKUWGJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.138937
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.439661
• LogD (pH = 7.4): 3.4396605
• Log P: 3.4396613
• 摩尔折射率: 114.2952 cm^3
• 极化性: 44.103336 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: 3.66
• LOG S: -3.79
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 8