1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-5-[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1H-1,2,4-triazole

• ChemBase编号: 386389
• 分子式: C16H18N6O2
• 平均质量: 326.35312
• 单一同位素质量: 326.14912385
• SMILES: n1(c(nc(n1)C)CCc1n(cnn1)C)c1cc2c(OCCO2)cc1
• Canonical SMILES: Cc1nn(c(n1)CCc1nncn1C)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C16H18N6O2/c1-11-18-15(5-6-16-19-17-10-21(16)2)22(20-11)12-3-4-13-14(9-12)24-8-7-23-13/h3-4,9-10H,5-8H2,1-2H3
• InChIKey: FUEXOYSYTTUQIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-5-[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-5-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,2,4-triazole
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-5-[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1H-1,2,4-triazole

理论计算性质

JChem

• 极化性: 33.43671 Å^3
• 极化表面积: 79.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.60929865
• LogD (pH = 7.4): 0.61042774
• Log P: 0.61044216
• 摩尔折射率: 90.4323 cm^3

Provided by Chembridge

• 极化表面积: 79.88 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 0
• Log P: 0.98
• LOG S: -2.42