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

• ChemBase编号: 717498
• 分子式: C16H18N4O
• 平均质量: 282.34032
• 单一同位素质量: 282.14806122
• SMILES: c1(c2n(ncn2)Cc2ccc(cc2)CC)c(nc(o1)C)C
• Canonical SMILES: CCc1ccc(cc1)Cn1ncnc1c1oc(nc1C)C
• InChI: InChI=1S/C16H18N4O/c1-4-13-5-7-14(8-6-13)9-20-16(17-10-18-20)15-11(2)19-12(3)21-15/h5-8,10H,4,9H2,1-3H3
• InChIKey: ORRMBRAUCJLWFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5381408
• LogD (pH = 7.4): 2.538147
• Log P: 2.538147
• 摩尔折射率: 103.111 cm^3
• 极化性: 31.004684 Å^3
• 极化表面积: 56.74 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: 4
• 质子供体: 0
• Log P: 2.39
• LOG S: -3.3
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 4