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

• ChemBase编号: 585575
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(n(nc(n1)Cc1cc(c(cc1)OC)OC)C(C)(C)C)c1c(onc1)C
• Canonical SMILES: COc1cc(ccc1OC)Cc1nn(c(n1)c1cnoc1C)C(C)(C)C
• InChI: InChI=1S/C19H24N4O3/c1-12-14(11-20-26-12)18-21-17(22-23(18)19(2,3)4)10-13-7-8-15(24-5)16(9-13)25-6/h7-9,11H,10H2,1-6H3
• InChIKey: OQDLDPVKMSLECV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-3-[(3,4-dimethoxyphenyl)methyl]-5-(5-methyl-1,2-oxazol-4-yl)-1H-1,2,4-triazole
• IUPAC传统名: 1-tert-butyl-3-[(3,4-dimethoxyphenyl)methyl]-5-(5-methyl-1,2-oxazol-4-yl)-1,2,4-triazole
• 别名: 1-tert-butyl-3-(3,4-dimethoxybenzyl)-5-(5-methylisoxazol-4-yl)-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): 3.1853874
• LogD (pH = 7.4): 3.185399
• Log P: 3.1853993
• 摩尔折射率: 121.9071 cm^3
• 极化性: 37.9679 Å^3
• 极化表面积: 75.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.28
• 极化表面积: 75.2 Å^2
• 可自由旋转的化学键: 6