2-(2,4-dioxo-1,3-diazinan-1-yl)-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylbenzamide

• ChemBase编号: 662688
• 分子式: C17H19N5O4
• 平均质量: 357.36386
• 单一同位素质量: 357.14370411
• SMILES: C1(=O)N(c2c(C(=O)N(Cc3nc(on3)CC)C)cccc2)CCC(=O)N1
• Canonical SMILES: CCc1onc(n1)CN(C(=O)c1ccccc1N1CCC(=O)NC1=O)C
• InChI: InChI=1S/C17H19N5O4/c1-3-15-18-13(20-26-15)10-21(2)16(24)11-6-4-5-7-12(11)22-9-8-14(23)19-17(22)25/h4-7H,3,8-10H2,1-2H3,(H,19,23,25)
• InChIKey: QJAMMWUAEUWBQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dioxo-1,3-diazinan-1-yl)-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylbenzamide
• IUPAC传统名: 2-(2,4-dioxo-1,3-diazinan-1-yl)-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylbenzamide
• 别名: 2-(2,4-dioxotetrahydropyrimidin-1(2H)-yl)-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 11.124011
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.91181684
• LogD (pH = 7.4): 0.9117366
• Log P: 0.91181785
• 摩尔折射率: 93.0986 cm^3
• 极化性: 34.3279 Å^3
• 极化表面积: 108.64 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: -0.17
• LOG S: -2.97
• 极化表面积: 108.64 Å^2
• 可自由旋转的化学键: 5