3-cyclohexyl-4-(dimethyl-1,2-oxazol-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 708734
• 分子式: C13H18N4O2
• 平均质量: 262.30762
• 单一同位素质量: 262.14297584
• SMILES: n1(c2c(onc2C)C)c(n[nH]c1=O)C1CCCCC1
• Canonical SMILES: O=c1[nH]nc(n1c1c(C)noc1C)C1CCCCC1
• InChI: InChI=1S/C13H18N4O2/c1-8-11(9(2)19-16-8)17-12(14-15-13(17)18)10-6-4-3-5-7-10/h10H,3-7H2,1-2H3,(H,15,18)
• InChIKey: GXCBEKSROKCAKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-4-(dimethyl-1,2-oxazol-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-cyclohexyl-4-(dimethyl-1,2-oxazol-4-yl)-2H-1,2,4-triazol-3-one
• 别名: 5-cyclohexyl-4-(3,5-dimethylisoxazol-4-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.620218
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1307142
• LogD (pH = 7.4): 2.128344
• Log P: 2.1307552
• 摩尔折射率: 70.2253 cm^3
• 极化性: 26.233871 Å^3
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.19
• 极化表面积: 76.71 Å^2
• 可自由旋转的化学键: 2