4-(2-fluorophenyl)-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 230835
• 分子式: C16H13FN2OS2
• 平均质量: 332.4156232
• 单一同位素质量: 332.04533327
• SMILES: n1(c(nc2c(c1=O)c1c(s2)CCCC1)S)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1n1c(S)nc2c(c1=O)c1CCCCc1s2
• InChI: InChI=1S/C16H13FN2OS2/c17-10-6-2-3-7-11(10)19-15(20)13-9-5-1-4-8-12(9)22-14(13)18-16(19)21/h2-3,6-7H,1,4-5,8H2,(H,18,21)
• InChIKey: GIVKUCVPXCDCAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-fluorophenyl)-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 4-(2-fluorophenyl)-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-(2-Fluoro-phenyl)-2-mercapto-5,6,7,8-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one

登记号

• MDL号: MFCD03950774
• PubChem SID: 164286745
• PubChem CID: 2396447

理论计算性质

• Acid pKa: 5.761284
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.143036
• LogD (pH = 7.4): 4.2833767
• Log P: 5.3158197
• 摩尔折射率: 89.2349 cm^3
• 极化性: 32.704903 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): 4.275

产品相关信息

• 纯度: 95%