2-(2,5-dioxoimidazolidin-1-yl)-N-ethyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]acetamide

• ChemBase编号: 742494
• 分子式: C13H19N5O4
• 平均质量: 309.32106
• 单一同位素质量: 309.14370411
• SMILES: N1(C(=O)NCC1=O)CC(=O)N(Cc1nc(on1)CCC)CC
• Canonical SMILES: CCCc1onc(n1)CN(C(=O)CN1C(=O)CNC1=O)CC
• InChI: InChI=1S/C13H19N5O4/c1-3-5-10-15-9(16-22-10)7-17(4-2)12(20)8-18-11(19)6-14-13(18)21/h3-8H2,1-2H3,(H,14,21)
• InChIKey: PHVDMBXWBNVJPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.269922
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.20592181
• LogD (pH = 7.4): -0.20597915
• Log P: -0.20592107
• 摩尔折射率: 76.7996 cm^3
• 极化性: 28.721624 Å^3
• 极化表面积: 108.64 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: 6
• 质子供体: 1
• Log P: -2.11
• LOG S: -0.96
• 极化表面积: 108.64 Å^2
• 可自由旋转的化学键: 7