3-(2-methoxyphenoxymethyl)-5-methyl-1-propyl-1H-1,2,4-triazole

• ChemBase编号: 774003
• 分子式: C14H19N3O2
• 平均质量: 261.31956
• 单一同位素质量: 261.14772686
• SMILES: n1c(nn(c1C)CCC)COc1c(OC)cccc1
• Canonical SMILES: CCCn1nc(nc1C)COc1ccccc1OC
• InChI: InChI=1S/C14H19N3O2/c1-4-9-17-11(2)15-14(16-17)10-19-13-8-6-5-7-12(13)18-3/h5-8H,4,9-10H2,1-3H3
• InChIKey: FCGFRUCIYABXGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyphenoxymethyl)-5-methyl-1-propyl-1H-1,2,4-triazole
• IUPAC传统名: 3-(2-methoxyphenoxymethyl)-5-methyl-1-propyl-1,2,4-triazole
• 别名: 3-[(2-methoxyphenoxy)methyl]-5-methyl-1-propyl-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): 2.5280876
• LogD (pH = 7.4): 2.5282063
• Log P: 2.5282078
• 摩尔折射率: 84.8985 cm^3
• 极化性: 28.0933 Å^3
• 极化表面积: 49.17 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: 4
• 质子供体: 0
• Log P: 2.14
• LOG S: -2.93
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 6