3-{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl]methyl}-1,3-oxazolidin-2-one

• ChemBase编号: 666996
• 分子式: C17H20N4O4S
• 平均质量: 376.4301
• 单一同位素质量: 376.12052614
• SMILES: c1(n(nc(n1)CCSC)c1cc2c(OCCO2)cc1)CN1C(=O)OCC1
• Canonical SMILES: CSCCc1nn(c(n1)CN1CCOC1=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C17H20N4O4S/c1-26-9-4-15-18-16(11-20-5-6-25-17(20)22)21(19-15)12-2-3-13-14(10-12)24-8-7-23-13/h2-3,10H,4-9,11H2,1H3
• InChIKey: MVVQIBHYFIPFEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.088213
• LogD (pH = 7.4): 2.088225
• Log P: 2.088225
• 摩尔折射率: 98.0523 cm^3
• 极化性: 37.924896 Å^3
• 极化表面积: 78.71 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0
• Log P: 2.07
• LOG S: -3.71
• 极化表面积: 78.71 Å^2