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

• ChemBase编号: 569954
• 分子式: C10H14N4O3
• 平均质量: 238.24316
• 单一同位素质量: 238.10659033
• SMILES: n1(c2c(onc2C)C)c(=O)[nH]nc1CCCO
• Canonical SMILES: OCCCc1n[nH]c(=O)n1c1c(C)noc1C
• InChI: InChI=1S/C10H14N4O3/c1-6-9(7(2)17-13-6)14-8(4-3-5-15)11-12-10(14)16/h15H,3-5H2,1-2H3,(H,12,16)
• InChIKey: JOBCLKFJIOWQFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.628356
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.27436164
• LogD (pH = 7.4): -0.27668774
• Log P: -0.2743211
• 摩尔折射率: 60.1797 cm^3
• 极化性: 22.14849 Å^3
• 极化表面积: 90.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.62
• LOG S: -1.72
• 极化表面积: 96.94 Å^2
• 可自由旋转的化学键: 4