11-(4-ethoxyphenyl)-10-sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

• ChemBase编号: 230285
• 分子式: C17H16N2O2S2
• 平均质量: 344.45114
• 单一同位素质量: 344.06531976
• SMILES: c12c(nc(n(c1=O)c1ccc(cc1)OCC)S)sc1c2CCC1
• Canonical SMILES: CCOc1ccc(cc1)n1c(S)nc2c(c1=O)c1CCCc1s2
• InChI: InChI=1S/C17H16N2O2S2/c1-2-21-11-8-6-10(7-9-11)19-16(20)14-12-4-3-5-13(12)23-15(14)18-17(19)22/h6-9H,2-5H2,1H3,(H,18,22)
• InChIKey: BAJIOBXCBNDAMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-(4-ethoxyphenyl)-10-sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(8),2(6),9-trien-12-one
• IUPAC传统名: 11-(4-ethoxyphenyl)-10-sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(8),2(6),9-trien-12-one
• 别名: 5-(4-Ethoxy-phenyl)-6-mercapto-1,2,3,5-tetrahydro-8-thia-5,7-diaza-cyclopenta[a]inden-4-one

登记号

• MDL号: MFCD03480000
• PubChem SID: 164286195
• PubChem CID: 2356958

理论计算性质

• Acid pKa: 5.9296985
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.8028765
• LogD (pH = 7.4): 3.938092
• Log P: 4.927686
• 摩尔折射率: 95.6293 cm^3
• 极化性: 35.53102 Å^3
• 极化表面积: 41.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.08

产品相关信息

• 纯度: 95%