5-[2-(dimethyl-1,2-oxazol-4-yl)ethyl]-3-(2-methoxyethyl)-1-(4-methoxyphenyl)-1H-1,2,4-triazole

• ChemBase编号: 710986
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: n1(c(nc(n1)CCOC)CCc1c(onc1C)C)c1ccc(cc1)OC
• Canonical SMILES: COCCc1nc(n(n1)c1ccc(cc1)OC)CCc1c(C)noc1C
• InChI: InChI=1S/C19H24N4O3/c1-13-17(14(2)26-22-13)9-10-19-20-18(11-12-24-3)21-23(19)15-5-7-16(25-4)8-6-15/h5-8H,9-12H2,1-4H3
• InChIKey: AJDUZUOJAWAXQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(dimethyl-1,2-oxazol-4-yl)ethyl]-3-(2-methoxyethyl)-1-(4-methoxyphenyl)-1H-1,2,4-triazole
• IUPAC传统名: 5-[2-(dimethyl-1,2-oxazol-4-yl)ethyl]-3-(2-methoxyethyl)-1-(4-methoxyphenyl)-1,2,4-triazole
• 别名: 5-[2-(3,5-dimethylisoxazol-4-yl)ethyl]-3-(2-methoxyethyl)-1-(4-methoxyphenyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8563995
• LogD (pH = 7.4): 2.8566747
• Log P: 2.8566782
• 摩尔折射率: 100.781 cm^3
• 极化性: 37.81277 Å^3
• 极化表面积: 75.2 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.73
• LOG S: -4.13
• 极化表面积: 75.2 Å^2
• 可自由旋转的化学键: 8