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

• ChemBase编号: 592112
• 分子式: C17H17N5O4
• 平均质量: 355.34798
• 单一同位素质量: 355.12805405
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)NCCc1nc(on1)c1ccccc1
• Canonical SMILES: O=C(CCn1ccc(=O)[nH]c1=O)NCCc1noc(n1)c1ccccc1
• InChI: InChI=1S/C17H17N5O4/c23-14(7-10-22-11-8-15(24)20-17(22)25)18-9-6-13-19-16(26-21-13)12-4-2-1-3-5-12/h1-5,8,11H,6-7,9-10H2,(H,18,23)(H,20,24,25)
• InChIKey: KPSYQBSZMQTXNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.76203
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0704067
• LogD (pH = 7.4): 1.0685637
• Log P: 1.0704303
• 摩尔折射率: 102.9093 cm^3
• 极化性: 35.02321 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: -0.1
• LOG S: -3.02
• 极化表面积: 122.88 Å^2
• 可自由旋转的化学键: 7