N-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide

• ChemBase编号: 859206
• 分子式: C16H18N4O4
• 平均质量: 330.33852
• 单一同位素质量: 330.13280508
• SMILES: N1(C(=O)CC(C1)NC(=O)Cc1nonc1C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CC(CC1=O)NC(=O)Cc1nonc1C
• InChI: InChI=1S/C16H18N4O4/c1-10-14(19-24-18-10)8-15(21)17-11-6-16(22)20(9-11)12-4-3-5-13(7-12)23-2/h3-5,7,11H,6,8-9H2,1-2H3,(H,17,21)
• InChIKey: UOHYLFGZZUYXHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
• IUPAC传统名: N-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
• 别名: N-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.528065
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.1222718
• LogD (pH = 7.4): -0.12227183
• Log P: -0.1222718
• 摩尔折射率: 85.0162 cm^3
• 极化性: 32.143944 Å^3
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.39
• LOG S: -2.59
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 5