2-(2,5-dioxo-1-propylimidazolidin-4-yl)-N-methyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

• ChemBase编号: 626642
• 分子式: C17H20N6O4
• 平均质量: 372.3785
• 单一同位素质量: 372.15460315
• SMILES: N1(C(=O)NC(C1=O)CC(=O)N(Cc1nc(no1)c1cnccc1)C)CCC
• Canonical SMILES: CCCN1C(=O)NC(C1=O)CC(=O)N(Cc1onc(n1)c1cccnc1)C
• InChI: InChI=1S/C17H20N6O4/c1-3-7-23-16(25)12(19-17(23)26)8-14(24)22(2)10-13-20-15(21-27-13)11-5-4-6-18-9-11/h4-6,9,12H,3,7-8,10H2,1-2H3,(H,19,26)
• InChIKey: BBWLKEFNCCNXHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxo-1-propylimidazolidin-4-yl)-N-methyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-(2,5-dioxo-1-propylimidazolidin-4-yl)-N-methyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• 别名: 2-(2,5-dioxo-1-propyl-4-imidazolidinyl)-N-methyl-N-{[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 11.086491
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.18736637
• LogD (pH = 7.4): 0.19298147
• Log P: 0.19314338
• 摩尔折射率: 105.1702 cm^3
• 极化性: 36.250305 Å^3
• 极化表面积: 121.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.14
• LOG S: -3.35
• 极化表面积: 121.53 Å^2
• 可自由旋转的化学键: 7