2,2,2-trifluoro-N-[4-(2-methoxyphenoxy)phenyl]-N-(pyridin-3-ylmethyl)ethane-1-sulfonamide

• ChemBase编号: 128148
• 分子式: C21H19F3N2O4S
• 平均质量: 452.4467696
• 单一同位素质量: 452.10176276
• SMILES: c1ncccc1CN(S(=O)(=O)CC(F)(F)F)c1ccc(cc1)Oc1ccccc1OC
• Canonical SMILES: COc1ccccc1Oc1ccc(cc1)N(S(=O)(=O)CC(F)(F)F)Cc1cccnc1
• InChI: InChI=1S/C21H19F3N2O4S/c1-29-19-6-2-3-7-20(19)30-18-10-8-17(9-11-18)26(14-16-5-4-12-25-13-16)31(27,28)15-21(22,23)24/h2-13H,14-15H2,1H3
• InChIKey: ALMACYDZFBMGOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trifluoro-N-[4-(2-methoxyphenoxy)phenyl]-N-(pyridin-3-ylmethyl)ethane-1-sulfonamide
• IUPAC传统名: 2,2,2-trifluoro-N-[4-(2-methoxyphenoxy)phenyl]-N-(pyridin-3-ylmethyl)ethanesulfonamide
• 别名: LY-487,379

登记号

• PubChem SID: 162222462
• PubChem CID: 9825084
• CHEMBL: 108939
• IUPHAR配体索引: 1402
• 维基百科标题: LY-487,379

理论计算性质

• Acid pKa: 8.630307
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4554763
• LogD (pH = 7.4): 3.5009735
• Log P: 3.5267632
• 摩尔折射率: 108.3715 cm^3
• 极化性: 41.97341 Å^3
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true