11-(4-methoxyphenyl)-10-sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

• ChemBase编号: 230244
• 分子式: C16H14N2O2S2
• 平均质量: 330.42456
• 单一同位素质量: 330.0496697
• SMILES: c12c(nc(n(c1=O)c1ccc(cc1)OC)S)sc1c2CCC1
• Canonical SMILES: COc1ccc(cc1)n1c(S)nc2c(c1=O)c1CCCc1s2
• InChI: InChI=1S/C16H14N2O2S2/c1-20-10-7-5-9(6-8-10)18-15(19)13-11-3-2-4-12(11)22-14(13)17-16(18)21/h5-8H,2-4H2,1H3,(H,17,21)
• InChIKey: RUXQHFWNAXLQOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-(4-methoxyphenyl)-10-sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(8),2(6),9-trien-12-one
• IUPAC传统名: 11-(4-methoxyphenyl)-10-sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(8),2(6),9-trien-12-one
• 别名: 6-Mercapto-5-(4-methoxy-phenyl)-1,2,3,5-tetrahydro-8-thia-5,7-diaza-cyclopenta[a]inden-4-one

登记号

• MDL号: MFCD01561978
• PubChem SID: 164286154
• PubChem CID: 773662

理论计算性质

• Acid pKa: 5.894767
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.437499
• LogD (pH = 7.4): 3.5715644
• Log P: 4.570878
• 摩尔折射率: 90.8807 cm^3
• 极化性: 33.695107 Å^3
• 极化表面积: 41.9 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.551

产品相关信息

• 纯度: 95%