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

• ChemBase编号: 739424
• 分子式: C11H10N4O3
• 平均质量: 246.2221
• 单一同位素质量: 246.0752902
• SMILES: n1(c(n[nH]c1=O)c1occc1)c1c(onc1C)C
• Canonical SMILES: O=c1[nH]nc(n1c1c(C)noc1C)c1ccco1
• InChI: InChI=1S/C11H10N4O3/c1-6-9(7(2)18-14-6)15-10(12-13-11(15)16)8-4-3-5-17-8/h3-5H,1-2H3,(H,13,16)
• InChIKey: RXBMUIUXSMTLAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.163231
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.93157655
• LogD (pH = 7.4): 0.92480946
• Log P: 0.93167406
• 摩尔折射率: 62.0845 cm^3
• 极化性: 22.457811 Å^3
• 极化表面积: 83.87 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: 5
• 质子供体: 1
• Log P: 1.53
• LOG S: -2.3
• 极化表面积: 89.85 Å^2
• 可自由旋转的化学键: 2