2-{[10-(4-chlorophenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]sulfanyl}acetic acid

• ChemBase编号: 230842
• 分子式: C17H13ClN2O2S2
• 平均质量: 376.88032
• 单一同位素质量: 376.01069735
• SMILES: c12c(c(nc(n1)c1ccc(cc1)Cl)SCC(=O)O)c1c(s2)CCC1
• Canonical SMILES: OC(=O)CSc1nc(nc2c1c1CCCc1s2)c1ccc(cc1)Cl
• InChI: InChI=1S/C17H13ClN2O2S2/c18-10-6-4-9(5-7-10)15-19-16(23-8-13(21)22)14-11-2-1-3-12(11)24-17(14)20-15/h4-7H,1-3,8H2,(H,21,22)
• InChIKey: BAVKVEHMBFINGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[10-(4-chlorophenyl)-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(12),2(6),8,10-tetraen-12-yl]sulfanyl}acetic acid
• IUPAC传统名: {[10-(4-chlorophenyl)-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(12),2(6),8,10-tetraen-12-yl]sulfanyl}acetic acid
• 别名: [6-(4-Chloro-phenyl)-2,3-dihydro-1H-8-thia-5,7-diaza-cyclopenta[a]inden-4-ylsulfanyl]-acetic acid

登记号

• MDL号: MFCD03965259
• PubChem SID: 164286752
• PubChem CID: 2385996

理论计算性质

• Acid pKa: 4.44358
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.6730375
• LogD (pH = 7.4): 2.8984888
• Log P: 5.7649364
• 摩尔折射率: 108.3548 cm^3
• 极化性: 38.110172 Å^3
• 极化表面积: 63.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

理化性质

• 疏水性(logP): 5.102

产品相关信息

• 纯度: 95%