2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]acetamide

• ChemBase编号: 860441
• 分子式: C17H17N5O4
• 平均质量: 355.34798
• 单一同位素质量: 355.12805405
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)NCCc1nc(on1)c1ccccc1
• Canonical SMILES: O=C(Cc1c(C)[nH]c(=O)[nH]c1=O)NCCc1noc(n1)c1ccccc1
• InChI: InChI=1S/C17H17N5O4/c1-10-12(15(24)21-17(25)19-10)9-14(23)18-8-7-13-20-16(26-22-13)11-5-3-2-4-6-11/h2-6H,7-9H2,1H3,(H,18,23)(H2,19,21,24,25)
• InChIKey: DXIWBZQLERRUDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(4-methyl-2,6-dioxo-1,3-dihydropyrimidin-5-yl)-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]acetamide
• 别名: 2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.938004
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.75674766
• LogD (pH = 7.4): 0.7555178
• Log P: 0.7567634
• 摩尔折射率: 103.6712 cm^3
• 极化性: 35.02321 Å^3
• 极化表面积: 126.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.23
• LOG S: -2.84
• 极化表面积: 133.74 Å^2
• 可自由旋转的化学键: 6