(2R)-3-bromo-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide

• ChemBase编号: 5101
• 分子式: C11H10BrF3N2O4
• 平均质量: 371.1073096
• 单一同位素质量: 369.97760347
• SMILES: BrCC(O)(C)C(=O)Nc1cc(c(cc1)[N+](=O)[O-])C(F)(F)F
• Canonical SMILES: BrCC(C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+](=O)[O-])(O)C
• InChI: InChI=1S/C11H10BrF3N2O4/c1-10(19,5-12)9(18)16-6-2-3-8(17(20)21)7(4-6)11(13,14)15/h2-4,19H,5H2,1H3,(H,16,18)/t10-/m0/s1
• InChIKey: QDSWNDMHSBZXKX-JTQLQIEISA-N

名称和登记号

名称

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

登记号

• PubChem SID: 99443925; 160968531
• PubChem CID: 5287785

理论计算性质

JChem

• Acid pKa: 11.82506
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7062478
• LogD (pH = 7.4): 2.7062323
• Log P: 2.706248
• 摩尔折射率: 72.707 cm^3
• 极化性: 25.94434 Å^3
• 极化表面积: 95.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.82
• LOG S: -4.96
• 溶解度: 4.10e-03 g/l

详细说明

DrugBank - DB07454

Drug information: experimental