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

• ChemBase编号: 733671
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: n1c(n(nc1Cc1cc(c(cc1)OC)OC)CC)Cc1onc(c1)C
• Canonical SMILES: COc1cc(ccc1OC)Cc1nn(c(n1)Cc1onc(c1)C)CC
• InChI: InChI=1S/C18H22N4O3/c1-5-22-18(11-14-8-12(2)21-25-14)19-17(20-22)10-13-6-7-15(23-3)16(9-13)24-4/h6-9H,5,10-11H2,1-4H3
• InChIKey: OWBVMQSSZPKBET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-5-[(3-methyl-1,2-oxazol-5-yl)methyl]-1H-1,2,4-triazole
• IUPAC传统名: 3-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-5-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,2,4-triazole
• 别名: 3-(3,4-dimethoxybenzyl)-1-ethyl-5-[(3-methylisoxazol-5-yl)methyl]-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): 2.5024545
• LogD (pH = 7.4): 2.5025709
• Log P: 2.5025723
• 摩尔折射率: 106.2304 cm^3
• 极化性: 35.37714 Å^3
• 极化表面积: 75.2 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.79
• LOG S: -3.23
• 极化表面积: 75.2 Å^2
• 可自由旋转的化学键: 7