4-(dimethyl-1,2-oxazol-4-yl)-3-[2-(phenylamino)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 604290
• 分子式: C15H17N5O2
• 平均质量: 299.32778
• 单一同位素质量: 299.13822481
• SMILES: n1(c2c(onc2C)C)c(=O)[nH]nc1CCNc1ccccc1
• Canonical SMILES: O=c1[nH]nc(n1c1c(C)noc1C)CCNc1ccccc1
• InChI: InChI=1S/C15H17N5O2/c1-10-14(11(2)22-19-10)20-13(17-18-15(20)21)8-9-16-12-6-4-3-5-7-12/h3-7,16H,8-9H2,1-2H3,(H,18,21)
• InChIKey: CHXRNVWVUKRTNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(dimethyl-1,2-oxazol-4-yl)-3-[2-(phenylamino)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-(dimethyl-1,2-oxazol-4-yl)-5-[2-(phenylamino)ethyl]-2H-1,2,4-triazol-3-one
• 别名: 5-(2-anilinoethyl)-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: 9.313701
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3160453
• LogD (pH = 7.4): 1.3955597
• Log P: 1.4016187
• 摩尔折射率: 83.4152 cm^3
• 极化性: 30.310472 Å^3
• 极化表面积: 82.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.41
• LOG S: -2.59
• 极化表面积: 88.74 Å^2
• 可自由旋转的化学键: 5