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

• ChemBase编号: 513057
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: n1(c(n[nH]c1=O)Cc1c(onc1C)C)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1n1c(n[nH]c1=O)Cc1c(C)noc1C
• InChI: InChI=1S/C16H18N4O3/c1-4-22-14-8-6-5-7-13(14)20-15(17-18-16(20)21)9-12-10(2)19-23-11(12)3/h5-8H,4,9H2,1-3H3,(H,18,21)
• InChIKey: XDGMRKCUOLUOLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.22197
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0506048
• LogD (pH = 7.4): 2.044726
• Log P: 2.0507295
• 摩尔折射率: 84.9568 cm^3
• 极化性: 31.68874 Å^3

Provided by Chembridge

• 极化表面积: 85.94 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.4