1-cyclohexyl-5-(1,4-dioxan-2-yl)-3-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazole

• ChemBase编号: 585806
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(n(nc(n1)Cc1c(OC)cccc1)C1CCCCC1)C1OCCOC1
• Canonical SMILES: COc1ccccc1Cc1nn(c(n1)C1COCCO1)C1CCCCC1
• InChI: InChI=1S/C20H27N3O3/c1-24-17-10-6-5-7-15(17)13-19-21-20(18-14-25-11-12-26-18)23(22-19)16-8-3-2-4-9-16/h5-7,10,16,18H,2-4,8-9,11-14H2,1H3
• InChIKey: SXKQYZCGNJIGHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-5-(1,4-dioxan-2-yl)-3-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-cyclohexyl-5-(1,4-dioxan-2-yl)-3-[(2-methoxyphenyl)methyl]-1,2,4-triazole
• 别名: 1-cyclohexyl-5-(1,4-dioxan-2-yl)-3-(2-methoxybenzyl)-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): 3.3522358
• LogD (pH = 7.4): 3.3522444
• Log P: 3.3522444
• 摩尔折射率: 110.6731 cm^3
• 极化性: 38.393635 Å^3
• 极化表面积: 58.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.12
• LOG S: -4.47
• 极化表面积: 58.4 Å^2
• 可自由旋转的化学键: 5