N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide

• ChemBase编号: 582288
• 分子式: C14H19N5O3
• 平均质量: 305.33236
• 单一同位素质量: 305.14878949
• SMILES: n1c(onc1CC(C)C)C(NC(=O)Cn1c(=O)nccc1)C
• Canonical SMILES: CC(c1onc(n1)CC(C)C)NC(=O)Cn1cccnc1=O
• InChI: InChI=1S/C14H19N5O3/c1-9(2)7-11-17-13(22-18-11)10(3)16-12(20)8-19-6-4-5-15-14(19)21/h4-6,9-10H,7-8H2,1-3H3,(H,16,20)
• InChIKey: ROIKOZBNSMWJAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide
• IUPAC传统名: N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}-2-(2-oxopyrimidin-1-yl)acetamide
• 别名: N-[1-(3-isobutyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(2-oxopyrimidin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.022813
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0842817
• LogD (pH = 7.4): 1.0842724
• Log P: 1.0842818
• 摩尔折射率: 80.2295 cm^3
• 极化性: 29.736881 Å^3
• 极化表面积: 100.69 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: 1
• Log P: -0.1
• LOG S: -2.65
• 极化表面积: 102.91 Å^2
• 可自由旋转的化学键: 6