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

• ChemBase编号: 757887
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: c1(n(nc(n1)CCSC)C1Cc2c(C1)cccc2)CN1C(=O)OCC1
• Canonical SMILES: CSCCc1nc(n(n1)C1Cc2c(C1)cccc2)CN1CCOC1=O
• InChI: InChI=1S/C18H22N4O2S/c1-25-9-6-16-19-17(12-21-7-8-24-18(21)23)22(20-16)15-10-13-4-2-3-5-14(13)11-15/h2-5,15H,6-12H2,1H3
• InChIKey: MBAXWKVTHDQZIF-UHFFFAOYSA-N

名称和登记号

名称

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

• LogD (pH = 7.4): 3.0950809
• Log P: 3.0950813
• 摩尔折射率: 109.984 cm^3
• 极化性: 37.467415 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0950537

Provided by Chembridge

• Log P: 2.53
• LOG S: -3.97
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0