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

• ChemBase编号: 333508
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: n1(c(n[nH]c1=O)Cc1c(onc1C)C)c1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1n1c(n[nH]c1=O)Cc1c(C)noc1C
• InChI: InChI=1S/C16H18N4O2/c1-4-12-7-5-6-8-14(12)20-15(17-18-16(20)21)9-13-10(2)19-22-11(13)3/h5-8H,4,9H2,1-3H3,(H,18,21)
• InChIKey: SECXGGBMYAMSPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.228414
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8094592
• LogD (pH = 7.4): 2.8036668
• Log P: 2.809583
• 摩尔折射率: 83.3872 cm^3
• 极化性: 30.906122 Å^3
• 极化表面积: 70.73 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: 4
• 质子供体: 1
• Log P: 2.81
• LOG S: -3.77
• 极化表面积: 76.71 Å^2
• 可自由旋转的化学键: 4