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

• ChemBase编号: 348202
• 分子式: C14H14N4O3
• 平均质量: 286.28596
• 单一同位素质量: 286.10659033
• SMILES: n1(c(n[nH]c1=O)c1cc(OC)ccc1)c1c(onc1C)C
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(=O)n1c1c(C)noc1C
• InChI: InChI=1S/C14H14N4O3/c1-8-12(9(2)21-17-8)18-13(15-16-14(18)19)10-5-4-6-11(7-10)20-3/h4-7H,1-3H3,(H,16,19)
• InChIKey: FRENZSRJLPBHNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.237749
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7136723
• LogD (pH = 7.4): 1.7079655
• Log P: 1.7137562
• 摩尔折射率: 76.1568 cm^3
• 极化性: 28.016676 Å^3
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.05
• 极化表面积: 85.94 Å^2
• 可自由旋转的化学键: 3