methyl 2-{[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl}acetate

• ChemBase编号: 239879
• 分子式: C18H15ClN2O3S2
• 平均质量: 406.9063
• 单一同位素质量: 406.02126203
• SMILES: c12c(nc(n(c1=O)c1ccc(cc1)Cl)SCC(=O)OC)sc1c2CCC1
• Canonical SMILES: COC(=O)CSc1nc2sc3c(c2c(=O)n1c1ccc(cc1)Cl)CCC3
• InChI: InChI=1S/C18H15ClN2O3S2/c1-24-14(22)9-25-18-20-16-15(12-3-2-4-13(12)26-16)17(23)21(18)11-7-5-10(19)6-8-11/h5-8H,2-4,9H2,1H3
• InChIKey: BFLVPUCJFHPUOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl}acetate
• IUPAC传统名: methyl 2-{[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl}acetate
• 别名: methyl 2-{[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl}acetate

登记号

• MDL号: MFCD05721130
• PubChem SID: 164295789
• PubChem CID: 1051749

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.0320835
• LogD (pH = 7.4): 5.032146
• Log P: 5.0321465
• 摩尔折射率: 104.8746 cm^3
• 极化性: 39.407276 Å^3
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

理化性质

• 疏水性(logP): 4.857

产品相关信息

• 纯度: 95%