1-cyclohexyl-3-(3-methoxyphenoxymethyl)-5-(oxan-4-yl)-1H-1,2,4-triazole

• ChemBase编号: 685691
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: n1(c(nc(n1)COc1cc(OC)ccc1)C1CCOCC1)C1CCCCC1
• Canonical SMILES: COc1cccc(c1)OCc1nc(n(n1)C1CCCCC1)C1CCOCC1
• InChI: InChI=1S/C21H29N3O3/c1-25-18-8-5-9-19(14-18)27-15-20-22-21(16-10-12-26-13-11-16)24(23-20)17-6-3-2-4-7-17/h5,8-9,14,16-17H,2-4,6-7,10-13,15H2,1H3
• InChIKey: GUASETLWKJGGIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-3-(3-methoxyphenoxymethyl)-5-(oxan-4-yl)-1H-1,2,4-triazole
• IUPAC传统名: 1-cyclohexyl-3-(3-methoxyphenoxymethyl)-5-(oxan-4-yl)-1,2,4-triazole
• 别名: 1-cyclohexyl-3-[(3-methoxyphenoxy)methyl]-5-(tetrahydro-2H-pyran-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): 3.685916
• LogD (pH = 7.4): 3.6859674
• Log P: 3.6859682
• 摩尔折射率: 115.3908 cm^3
• 极化性: 40.219265 Å^3
• 极化表面积: 58.4 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: 5
• 质子供体: 0
• Log P: 3.28
• LOG S: -4.71
• 极化表面积: 58.4 Å^2
• 可自由旋转的化学键: 6