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

• ChemBase编号: 230298
• 分子式: C18H18N2OS2
• 平均质量: 342.47832
• 单一同位素质量: 342.08605521
• SMILES: n1(c(nc2c(c1=O)c1c(s2)CCCCC1)S)c1c(C)cccc1
• Canonical SMILES: Sc1nc2sc3c(c2c(=O)n1c1ccccc1C)CCCCC3
• InChI: InChI=1S/C18H18N2OS2/c1-11-7-5-6-9-13(11)20-17(21)15-12-8-3-2-4-10-14(12)23-16(15)19-18(20)22/h5-7,9H,2-4,8,10H2,1H3,(H,19,22)
• InChIKey: NEMJIHVLDYYUSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methylphenyl)-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-(2-methylphenyl)-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-o-tolyl-3,5,6,7,8,9-hexahydro-10-thia-1,3-diaza-benzo[a]azulen-4-one

登记号

• MDL号: MFCD03947449
• PubChem SID: 164286208
• PubChem CID: 2346379

理论计算性质

• Acid pKa: 6.051358
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 6.0334716
• LogD (pH = 7.4): 5.17985
• Log P: 6.1311083
• 摩尔折射率: 98.6607 cm^3
• 极化性: 36.604492 Å^3
• 极化表面积: 32.67 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: false

分子性质

理化性质

• 疏水性(logP): 5.172

产品相关信息

• 纯度: 95%