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

• ChemBase编号: 420890
• 分子式: C16H18N4O5
• 平均质量: 346.33792
• 单一同位素质量: 346.1277197
• SMILES: n1(c(n[nH]c1=O)c1cc(c(c(c1)OC)OC)OC)c1c(onc1C)C
• Canonical SMILES: COc1c(OC)cc(cc1OC)c1n[nH]c(=O)n1c1c(C)noc1C
• InChI: InChI=1S/C16H18N4O5/c1-8-13(9(2)25-19-8)20-15(17-18-16(20)21)10-6-11(22-3)14(24-5)12(7-10)23-4/h6-7H,1-5H3,(H,18,21)
• InChIKey: PURQDCBXVGWXBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.237355
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3983296
• LogD (pH = 7.4): 1.3926177
• Log P: 1.3984137
• 摩尔折射率: 89.0832 cm^3
• 极化性: 33.1226 Å^3
• 极化表面积: 98.42 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: 7
• 质子供体: 1
• Log P: 1.44
• LOG S: -2.96
• 极化表面积: 104.4 Å^2
• 可自由旋转的化学键: 5