3-{2-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide

• ChemBase编号: 860621
• 分子式: C25H28N4O4
• 平均质量: 448.51422
• 单一同位素质量: 448.2110554
• SMILES: n1c(noc1CN(C(=O)CCC1(NC(=O)CC1)Cc1ccc(cc1)OC)C)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)CC1(CCC(=O)N(Cc2onc(n2)c2ccccc2)C)CCC(=O)N1
• InChI: InChI=1S/C25H28N4O4/c1-29(17-22-26-24(28-33-22)19-6-4-3-5-7-19)23(31)13-15-25(14-12-21(30)27-25)16-18-8-10-20(32-2)11-9-18/h3-11H,12-17H2,1-2H3,(H,27,30)
• InChIKey: ZQPIMFXXXCSQDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
• IUPAC传统名: 3-{2-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
• 别名: 3-[2-(4-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.89762
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8443267
• LogD (pH = 7.4): 2.8443267
• Log P: 2.8443267
• 摩尔折射率: 134.7699 cm^3
• 极化性: 47.934975 Å^3
• 极化表面积: 97.56 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: 6
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.14
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 8