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

• ChemBase编号: 626189
• 分子式: C15H16N4O3
• 平均质量: 300.31254
• 单一同位素质量: 300.12224039
• SMILES: n1(c(n[nH]c1=O)Cc1ccc(cc1)OC)c1c(onc1C)C
• Canonical SMILES: COc1ccc(cc1)Cc1n[nH]c(=O)n1c1c(C)noc1C
• InChI: InChI=1S/C15H16N4O3/c1-9-14(10(2)22-18-9)19-13(16-17-15(19)20)8-11-4-6-12(21-3)7-5-11/h4-7H,8H2,1-3H3,(H,17,20)
• InChIKey: RYEMAXKOHGFMQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.617467
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6938803
• LogD (pH = 7.4): 1.6914951
• Log P: 1.6939216
• 摩尔折射率: 80.2082 cm^3
• 极化性: 29.861233 Å^3
• 极化表面积: 79.96 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: 1
• Log P: 2.03
• LOG S: -3.12
• 极化表面积: 85.94 Å^2
• 可自由旋转的化学键: 4