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

• ChemBase编号: 617641
• 分子式: C15H16N4O2
• 平均质量: 284.31314
• 单一同位素质量: 284.12732577
• SMILES: n1(c2c(onc2C)C)c(=O)[nH]nc1CCc1ccccc1
• Canonical SMILES: O=c1[nH]nc(n1c1c(C)noc1C)CCc1ccccc1
• InChI: InChI=1S/C15H16N4O2/c1-10-14(11(2)21-18-10)19-13(16-17-15(19)20)9-8-12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3,(H,17,20)
• InChIKey: AGCNCMAIIVEZGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.36321
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2960958
• LogD (pH = 7.4): 2.2918153
• Log P: 2.2961614
• 摩尔折射率: 78.346 cm^3
• 极化性: 29.07912 Å^3
• 极化表面积: 70.73 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: 4
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.2
• 极化表面积: 76.71 Å^2
• 可自由旋转的化学键: 4