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

• ChemBase编号: 576243
• 分子式: C13H19N5O4
• 平均质量: 309.32106
• 单一同位素质量: 309.14370411
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N(Cc1nc(no1)CC)CC
• Canonical SMILES: CCN(C(=O)CCC1NC(=O)NC1=O)Cc1onc(n1)CC
• InChI: InChI=1S/C13H19N5O4/c1-3-9-15-10(22-17-9)7-18(4-2)11(19)6-5-8-12(20)16-13(21)14-8/h8H,3-7H2,1-2H3,(H2,14,16,20,21)
• InChIKey: LLXAWUDTDRQPIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.626596
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.22198772
• LogD (pH = 7.4): -0.2245031
• Log P: -0.22195548
• 摩尔折射率: 76.5016 cm^3
• 极化性: 28.721304 Å^3
• 极化表面积: 117.43 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: 2
• Log P: -1.35
• LOG S: -1.61
• 极化表面积: 117.43 Å^2
• 可自由旋转的化学键: 7