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

• ChemBase编号: 230278
• 分子式: C19H20N2OS2
• 平均质量: 356.5049
• 单一同位素质量: 356.10170527
• SMILES: n1(c(nc2c(c1=O)c1c(s2)CCCCC1)S)c1c(cc(cc1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)n1c(S)nc2c(c1=O)c1CCCCCc1s2
• InChI: InChI=1S/C19H20N2OS2/c1-11-8-9-14(12(2)10-11)21-18(22)16-13-6-4-3-5-7-15(13)24-17(16)20-19(21)23/h8-10H,3-7H2,1-2H3,(H,20,23)
• InChIKey: HXFPDMDHZQIOLP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03479184
• PubChem SID: 164286188
• PubChem CID: 2645807

理论计算性质

• Acid pKa: 6.0880585
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 6.553873
• LogD (pH = 7.4): 5.706066
• Log P: 6.6445293
• 摩尔折射率: 103.7019 cm^3
• 极化性: 38.367657 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): 5.41

产品相关信息

• 纯度: 95%