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

• ChemBase编号: 474928
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: n1n(c(nc1C1CCOCC1)CCc1c(onc1C)C)C1CCCCC1
• Canonical SMILES: Cc1onc(c1CCc1nc(nn1C1CCCCC1)C1CCOCC1)C
• InChI: InChI=1S/C20H30N4O2/c1-14-18(15(2)26-23-14)8-9-19-21-20(16-10-12-25-13-11-16)22-24(19)17-6-4-3-5-7-17/h16-17H,3-13H2,1-2H3
• InChIKey: FWWIOQYERBQTRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.440229
• LogD (pH = 7.4): 3.440723
• Log P: 3.4407294
• 摩尔折射率: 113.4716 cm^3
• 极化性: 38.232925 Å^3
• 极化表面积: 65.97 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: 2.84
• LOG S: -4.24
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 5