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

• ChemBase编号: 841271
• 分子式: C16H18N4O4
• 平均质量: 330.33852
• 单一同位素质量: 330.13280508
• SMILES: n1(c(n[nH]c1=O)Cc1c(onc1C)C)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)n1c(n[nH]c1=O)Cc1c(C)noc1C
• InChI: InChI=1S/C16H18N4O4/c1-9-12(10(2)24-19-9)8-15-17-18-16(21)20(15)11-5-6-13(22-3)14(7-11)23-4/h5-7H,8H2,1-4H3,(H,18,21)
• InChIKey: DDSGVMNRAHVPIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.228798
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5361267
• LogD (pH = 7.4): 1.5303395
• Log P: 1.5362502
• 摩尔折射率: 86.6714 cm^3
• 极化性: 32.404804 Å^3
• 极化表面积: 89.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.44
• LOG S: -2.84
• 极化表面积: 95.17 Å^2
• 可自由旋转的化学键: 5