1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl]butan-2-ol

• ChemBase编号: 326601
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: n1(c(nc(n1)CCSC)c1cc2c(OCCO2)cc1)CC(O)CC
• Canonical SMILES: CSCCc1nn(c(n1)c1ccc2c(c1)OCCO2)CC(CC)O
• InChI: InChI=1S/C17H23N3O3S/c1-3-13(21)11-20-17(18-16(19-20)6-9-24-2)12-4-5-14-15(10-12)23-8-7-22-14/h4-5,10,13,21H,3,6-9,11H2,1-2H3
• InChIKey: MBZKBQZVFOUHJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl]butan-2-ol
• IUPAC传统名: 1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-1-yl]butan-2-ol
• 别名: 1-{5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-1-yl}butan-2-ol

理论计算性质

JChem

• Acid pKa: 14.725465
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8544686
• LogD (pH = 7.4): 2.8545268
• Log P: 2.8545275
• 摩尔折射率: 117.1352 cm^3
• 极化性: 37.245075 Å^3
• 极化表面积: 69.4 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: 1
• Log P: 3.11
• LOG S: -4.4
• 极化表面积: 69.4 Å^2
• 可自由旋转的化学键: 7