N-[(4-hydroxy-3-methoxyphenyl)methyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 578240
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: N1(C(=O)CC(C(=O)NCc2cc(c(cc2)O)OC)C1)Cc1ccc(cc1)C
• Canonical SMILES: COc1cc(CNC(=O)C2CC(=O)N(C2)Cc2ccc(cc2)C)ccc1O
• InChI: InChI=1S/C21H24N2O4/c1-14-3-5-15(6-4-14)12-23-13-17(10-20(23)25)21(26)22-11-16-7-8-18(24)19(9-16)27-2/h3-9,17,24H,10-13H2,1-2H3,(H,22,26)
• InChIKey: XEPVLYITQNMZGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-hydroxy-3-methoxyphenyl)methyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-[(4-hydroxy-3-methoxyphenyl)methyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
• 别名: N-(4-hydroxy-3-methoxybenzyl)-1-(4-methylbenzyl)-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.92869
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9405671
• LogD (pH = 7.4): 1.939308
• Log P: 1.9405832
• 摩尔折射率: 102.6699 cm^3
• 极化性: 39.389526 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.76
• LOG S: -4.24
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6