3-[5-(2-methylpropyl)-4H-1,2,4-triazol-3-yl]-1-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea

• ChemBase编号: 391507
• 分子式: C13H22N6O3
• 平均质量: 310.35218
• 单一同位素质量: 310.17533859
• SMILES: c1([nH]c(nn1)CC(C)C)NC(=O)NCCN1C(=O)OCCC1
• Canonical SMILES: CC(Cc1nnc([nH]1)NC(=O)NCCN1CCCOC1=O)C
• InChI: InChI=1S/C13H22N6O3/c1-9(2)8-10-15-11(18-17-10)16-12(20)14-4-6-19-5-3-7-22-13(19)21/h9H,3-8H2,1-2H3,(H3,14,15,16,17,18,20)
• InChIKey: FJVLIDZWYGJQGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2-methylpropyl)-4H-1,2,4-triazol-3-yl]-1-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea
• IUPAC传统名: 3-[5-(2-methylpropyl)-4H-1,2,4-triazol-3-yl]-1-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea
• 别名: N-(5-isobutyl-4H-1,2,4-triazol-3-yl)-N'-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 8.662847
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.014304047
• LogD (pH = 7.4): -0.005643154
• Log P: 0.014868167
• 摩尔折射率: 82.1662 cm^3
• 极化性: 30.090195 Å^3
• 极化表面积: 112.24 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: 5
• 质子供体: 3
• Log P: 1.73
• LOG S: -2.94
• 极化表面积: 112.24 Å^2
• 可自由旋转的化学键: 6