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

• ChemBase编号: 390307
• 分子式: C23H26ClFN2O3
• 平均质量: 432.9155432
• 单一同位素质量: 432.1615986
• SMILES: N1C(Cc2cc(c(cc2)F)OC)(CCC(=O)NCCc2cc(Cl)ccc2)CCC1=O
• Canonical SMILES: COc1cc(ccc1F)CC1(CCC(=O)NCCc2cccc(c2)Cl)CCC(=O)N1
• InChI: InChI=1S/C23H26ClFN2O3/c1-30-20-14-17(5-6-19(20)25)15-23(11-8-22(29)27-23)10-7-21(28)26-12-9-16-3-2-4-18(24)13-16/h2-6,13-14H,7-12,15H2,1H3,(H,26,28)(H,27,29)
• InChIKey: IMQPVOWDLUEUJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.413779
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.439661
• LogD (pH = 7.4): 3.4396608
• Log P: 3.4396613
• 摩尔折射率: 114.2952 cm^3
• 极化性: 44.10139 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: 3.46
• LOG S: -4.22
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 8