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

• ChemBase编号: 521147
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: n1n(c(nc1C(C)C)CCS(=O)CC)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCS(=O)CCc1nc(nn1c1ccc2c(c1)OCCO2)C(C)C
• InChI: InChI=1S/C17H23N3O3S/c1-4-24(21)10-7-16-18-17(12(2)3)19-20(16)13-5-6-14-15(11-13)23-9-8-22-14/h5-6,11-12H,4,7-10H2,1-3H3
• InChIKey: OXSBRTIZJFQXEA-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-(propan-2-yl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-(ethanesulfinyl)ethyl]-3-isopropyl-1,2,4-triazole
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-(ethylsulfinyl)ethyl]-3-isopropyl-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): 1.9371828
• LogD (pH = 7.4): 1.9372067
• Log P: 1.9372071
• 摩尔折射率: 96.3764 cm^3
• 极化性: 37.26042 Å^3
• 极化表面积: 66.24 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: 5
• 质子供体: 0
• Log P: 1.74
• LOG S: -3.23
• 极化表面积: 66.24 Å^2
• 可自由旋转的化学键: 6