5-{[3-(2,6-dimethylphenoxy)azetidin-1-yl]methyl}-1-ethyl-1H-1,2,4-triazole

• ChemBase编号: 653603
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: c1(ncnn1CC)CN1CC(Oc2c(cccc2C)C)C1
• Canonical SMILES: CCn1ncnc1CN1CC(C1)Oc1c(C)cccc1C
• InChI: InChI=1S/C16H22N4O/c1-4-20-15(17-11-18-20)10-19-8-14(9-19)21-16-12(2)6-5-7-13(16)3/h5-7,11,14H,4,8-10H2,1-3H3
• InChIKey: WKQUASVHQDRKBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(2,6-dimethylphenoxy)azetidin-1-yl]methyl}-1-ethyl-1H-1,2,4-triazole
• IUPAC传统名: 5-{[3-(2,6-dimethylphenoxy)azetidin-1-yl]methyl}-1-ethyl-1,2,4-triazole
• 别名: 5-{[3-(2,6-dimethylphenoxy)azetidin-1-yl]methyl}-1-ethyl-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): 2.5754993
• LogD (pH = 7.4): 2.6441426
• Log P: 2.645092
• 摩尔折射率: 95.0896 cm^3
• 极化性: 31.819061 Å^3
• 极化表面积: 43.18 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: 4
• 质子供体: 0
• Log P: 2.59
• LOG S: -2.49
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 5