3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]propanamide

• ChemBase编号: 379935
• 分子式: C22H29ClN2O3
• 平均质量: 404.93026
• 单一同位素质量: 404.18667048
• SMILES: N1C(Cc2ccc(Cl)cc2)(CCC(=O)NCC(O)(CC=C)CC=C)CCC1=O
• Canonical SMILES: C=CCC(CNC(=O)CCC1(CCC(=O)N1)Cc1ccc(cc1)Cl)(CC=C)O
• InChI: InChI=1S/C22H29ClN2O3/c1-3-11-22(28,12-4-2)16-24-19(26)9-13-21(14-10-20(27)25-21)15-17-5-7-18(23)8-6-17/h3-8,28H,1-2,9-16H2,(H,24,26)(H,25,27)
• InChIKey: KOAHEWALTKVQDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]propanamide
• IUPAC传统名: 3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]propanamide
• 别名: N-(2-allyl-2-hydroxy-4-penten-1-yl)-3-[2-(4-chlorobenzyl)-5-oxo-2-pyrrolidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.56649
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.7747517
• LogD (pH = 7.4): 2.7747517
• Log P: 2.774752
• 摩尔折射率: 111.9355 cm^3
• 极化性: 43.484543 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.89
• LOG S: -3.27
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 11