3-chloro-5-({[3-(trifluoromethyl)phenyl]sulfanyl}methyl)-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene

• ChemBase编号: 234016
• 分子式: C18H14ClF3N2S2
• 平均质量: 414.8953696
• 单一同位素质量: 414.0239028
• SMILES: c12c(sc3c2CCCC3)nc(nc1Cl)CSc1cc(C(F)(F)F)ccc1
• Canonical SMILES: Clc1nc(CSc2cccc(c2)C(F)(F)F)nc2c1c1CCCCc1s2
• InChI: InChI=1S/C18H14ClF3N2S2/c19-16-15-12-6-1-2-7-13(12)26-17(15)24-14(23-16)9-25-11-5-3-4-10(8-11)18(20,21)22/h3-5,8H,1-2,6-7,9H2
• InChIKey: XCDNOLGAYDIRDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-5-({[3-(trifluoromethyl)phenyl]sulfanyl}methyl)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraene
• IUPAC传统名: 3-chloro-5-({[3-(trifluoromethyl)phenyl]sulfanyl}methyl)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraene
• 别名: 4-chloro-2-({[3-(trifluoromethyl)phenyl]thio}methyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine

登记号

• MDL号: MFCD06660704
• PubChem SID: 164289926
• PubChem CID: 4583534

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 7.044711
• LogD (pH = 7.4): 7.044711
• Log P: 7.044711
• 摩尔折射率: 102.3049 cm^3
• 极化性: 38.037457 Å^3
• 极化表面积: 25.78 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): 6.297

产品相关信息

• 纯度: 95%