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

• ChemBase编号: 230247
• 分子式: C17H16N2OS2
• 平均质量: 328.45174
• 单一同位素质量: 328.07040514
• SMILES: c12c(nc(n(c1=O)c1ccccc1)S)sc1c2CCCCC1
• Canonical SMILES: Sc1nc2sc3c(c2c(=O)n1c1ccccc1)CCCCC3
• InChI: InChI=1S/C17H16N2OS2/c20-16-14-12-9-5-2-6-10-13(12)22-15(14)18-17(21)19(16)11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2,(H,18,21)
• InChIKey: ZCPNPFBDYUPJBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-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-phenyl-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-phenyl-3,5,6,7,8,9-hexahydro-10-thia-1,3-diaza-benzo[a]azulen-4-one

登记号

• CAS号: 59898-71-4
• MDL号: MFCD02053070
• PubChem SID: 164286157
• PubChem CID: 705998

理论计算性质

• Acid pKa: 6.009673
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.5113673
• LogD (pH = 7.4): 4.652555
• Log P: 5.6176867
• 摩尔折射率: 93.6195 cm^3
• 极化性: 34.840546 Å^3
• 极化表面积: 32.67 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: false

分子性质

理化性质

• 疏水性(logP): 4.673

产品相关信息

• 纯度: 95%