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

• ChemBase编号: 346052
• 分子式: C15H19N5O4
• 平均质量: 333.34246
• 单一同位素质量: 333.14370411
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)NCCc1nc(on1)C1CCC1)C
• Canonical SMILES: O=C(Cc1c[nH]c(=O)n(c1=O)C)NCCc1noc(n1)C1CCC1
• InChI: InChI=1S/C15H19N5O4/c1-20-14(22)10(8-17-15(20)23)7-12(21)16-6-5-11-18-13(24-19-11)9-3-2-4-9/h8-9H,2-7H2,1H3,(H,16,21)(H,17,23)
• InChIKey: JCXQRJCNXACQNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.559263
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.14251857
• LogD (pH = 7.4): 0.14222406
• Log P: 0.14252234
• 摩尔折射率: 84.0881 cm^3
• 极化性: 31.404097 Å^3
• 极化表面积: 117.43 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: 2
• Log P: -0.16
• LOG S: -2.8
• 极化表面积: 122.88 Å^2
• 可自由旋转的化学键: 6