4-(4-methoxyphenyl)-5-sulfanyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one

• ChemBase编号: 230246
• 分子式: C18H18N2O2S2
• 平均质量: 358.47772
• 单一同位素质量: 358.08096983
• SMILES: c12c(nc(n(c1=O)c1ccc(cc1)OC)S)sc1c2CCCCC1
• Canonical SMILES: COc1ccc(cc1)n1c(S)nc2c(c1=O)c1CCCCCc1s2
• InChI: InChI=1S/C18H18N2O2S2/c1-22-12-9-7-11(8-10-12)20-17(21)15-13-5-3-2-4-6-14(13)24-16(15)19-18(20)23/h7-10H,2-6H2,1H3,(H,19,23)
• InChIKey: OPZCBDFJTAVDAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methoxyphenyl)-5-sulfanyl-8-thia-4,6-diazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 4-(4-methoxyphenyl)-5-sulfanyl-8-thia-4,6-diazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),2(7),5-trien-3-one
• 别名: 2-Mercapto-3-(4-methoxy-phenyl)-3,5,6,7,8,9-hexahydro-10-thia-1,3-diaza-benzo[a]azulen-4-one

登记号

• MDL号: MFCD03476339
• PubChem SID: 164286156
• PubChem CID: 1070412

理论计算性质

• Acid pKa: 5.963014
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.3431587
• LogD (pH = 7.4): 4.4802537
• Log P: 5.4600153
• 摩尔折射率: 100.0827 cm^3
• 极化性: 37.368168 Å^3
• 极化表面积: 41.9 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

理化性质

• 疏水性(logP): 4.783

产品相关信息

• 纯度: 95%