6-chloro-N-(2-{[(2-chloro-6-fluorophenyl)methyl]sulfanyl}ethyl)hexanamide

• ChemBase编号: 95637
• 分子式: C15H20Cl2FNOS
• 平均质量: 352.2948032
• 单一同位素质量: 351.06266885
• SMILES: O=C(NCCSCc1c(cccc1Cl)F)CCCCCCl
• Canonical SMILES: ClCCCCCC(=O)NCCSCc1c(F)cccc1Cl
• InChI: InChI=1S/C15H20Cl2FNOS/c16-8-3-1-2-7-15(20)19-9-10-21-11-12-13(17)5-4-6-14(12)18/h4-6H,1-3,7-11H2,(H,19,20)
• InChIKey: PUGJCSCKKHTNAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N-(2-{[(2-chloro-6-fluorophenyl)methyl]sulfanyl}ethyl)hexanamide
• IUPAC传统名: 6-chloro-N-(2-{[(2-chloro-6-fluorophenyl)methyl]sulfanyl}ethyl)hexanamide
• 别名: 6-chloro-N-{2-[(2-chloro-6-fluorobenzyl)thio]ethyl}hexanamide

登记号

• MDL号: MFCD02089582
• PubChem SID: 162082286
• PubChem CID: 2780149

理论计算性质

• Acid pKa: 13.913386
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.305353
• LogD (pH = 7.4): 4.3053536
• Log P: 4.3053536
• 摩尔折射率: 89.5811 cm^3
• 极化性: 34.585094 Å^3
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true