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

• ChemBase编号: 5071
• 分子式: C19H18F3N3O6
• 平均质量: 441.3579296
• 单一同位素质量: 441.11476997
• SMILES: CC(=O)Nc1ccc(cc1)OCC(O)(C)C(=O)Nc1cc(c(cc1)[N+](=O)[O-])C(F)(F)F
• Canonical SMILES: CC(=O)Nc1ccc(cc1)OCC(C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+](=O)[O-])(O)C
• InChI: InChI=1S/C19H18F3N3O6/c1-11(26)23-12-3-6-14(7-4-12)31-10-18(2,28)17(27)24-13-5-8-16(25(29)30)15(9-13)19(20,21)22/h3-9,28H,10H2,1-2H3,(H,23,26)(H,24,27)/t18-/m0/s1
• InChIKey: YVXVTLGIDOACBJ-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-(4-acetamidophenoxy)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
• IUPAC传统名: andarine
• 别名: (2S)-3-[4-(acetylamino)phenoxy]-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide; Andarine

登记号

• CAS号: 401900-40-1
• PubChem SID: 160968502; 99443894
• PubChem CID: 9824562
• CHEMBL: 125236
• Chemspider ID: 8000309
• DrugBank ID: DB07423
• 维基百科标题: Andarine

理论计算性质

JChem

• Acid pKa: 11.77173
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.7380228
• LogD (pH = 7.4): 2.7380052
• Log P: 2.738023
• 摩尔折射率: 105.7954 cm^3
• 极化性: 37.89809 Å^3
• 极化表面积: 133.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.61
• LOG S: -5.61
• 溶解度: 1.09e-03 g/l

分子性质

药理学性质

• 法定药品分级: Investigational new drug

详细说明

DrugBank - DB07423

Drug information: experimental