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

• ChemBase编号: 428343
• 分子式: C18H25N3O3S
• 平均质量: 363.4744
• 单一同位素质量: 363.16166268
• SMILES: n1(c(nc(n1)CC(C)C)CCS(=O)CC)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCS(=O)CCc1nc(nn1c1ccc2c(c1)OCCO2)CC(C)C
• InChI: InChI=1S/C18H25N3O3S/c1-4-25(22)10-7-18-19-17(11-13(2)3)20-21(18)14-5-6-15-16(12-14)24-9-8-23-15/h5-6,12-13H,4,7-11H2,1-3H3
• InChIKey: JCESBDGEMSHYSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-(ethanesulfinyl)ethyl]-3-(2-methylpropyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-(ethanesulfinyl)ethyl]-3-(2-methylpropyl)-1,2,4-triazole
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-(ethylsulfinyl)ethyl]-3-isobutyl-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): 2.1286879
• LogD (pH = 7.4): 2.1287153
• Log P: 2.1287155
• 摩尔折射率: 100.9515 cm^3
• 极化性: 39.099335 Å^3
• 极化表面积: 66.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.79
• 极化表面积: 66.24 Å^2
• 可自由旋转的化学键: 7