(2S)-3-(4-fluorophenoxy)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide

• ChemBase编号: 5405
• 分子式: C17H14F4N2O5
• 平均质量: 402.2970728
• 单一同位素质量: 402.08388444
• SMILES: c1cc(F)ccc1OCC(O)(C)C(=O)Nc1cc(c(cc1)[N+](=O)[O-])C(F)(F)F
• Canonical SMILES: Fc1ccc(cc1)OCC(C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+](=O)[O-])(O)C
• InChI: InChI=1S/C17H14F4N2O5/c1-16(25,9-28-12-5-2-10(18)3-6-12)15(24)22-11-4-7-14(23(26)27)13(8-11)17(19,20)21/h2-8,25H,9H2,1H3,(H,22,24)/t16-/m0/s1
• InChIKey: KJMFOTCDISOHDX-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-(4-fluorophenoxy)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
• IUPAC传统名: (2S)-3-(4-fluorophenoxy)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
• 别名: S-3-(4-FLUOROPHENOXY)-2-HYDROXY-2-METHYL-N-[4-NITRO-3-(TRIFLUOROMETHYL)PHENYL]PROPANAMIDE

登记号

• PubChem SID: 160968834; 99444240
• PubChem CID: 5288215

理论计算性质

JChem

• Acid pKa: 11.772008
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.6430142
• LogD (pH = 7.4): 3.6429965
• Log P: 3.6430144
• 摩尔折射率: 91.1488 cm^3
• 极化性: 32.803017 Å^3
• 极化表面积: 104.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.69
• LOG S: -5.52
• 溶解度: 1.21e-03 g/l

详细说明

DrugBank - DB07769

Drug information: experimental