(2S)-2-amino-N-[1-(4-fluorophenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)-1H-indazol-3-yl]pentanamide

• ChemBase ID: 865046
• Molecular Formular: C21H22FN5O3
• Molecular Mass: 411.4294832
• Monoisotopic Mass: 411.17066781
• SMILES: c1(nn(c2c1c(N1C(=O)OCC1)ccc2)c1ccc(cc1)F)NC(=O)[C@@H](N)CCC
• Canonical SMILES: CCC[C@@H](C(=O)Nc1nn(c2c1c(ccc2)N1CCOC1=O)c1ccc(cc1)F)N
• InChI: InChI=1S/C21H22FN5O3/c1-2-4-15(23)20(28)24-19-18-16(26-11-12-30-21(26)29)5-3-6-17(18)27(25-19)14-9-7-13(22)8-10-14/h3,5-10,15H,2,4,11-12,23H2,1H3,(H,24,25,28)/t15-/m0/s1
• InChIKey: QLWTZCJTRBTKMV-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-N-[1-(4-fluorophenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)-1H-indazol-3-yl]pentanamide
• IUPAC Traditional name: (2S)-2-amino-N-[1-(4-fluorophenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)indazol-3-yl]pentanamide
• Synonyms: N~1~-[1-(4-fluorophenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)-1H-indazol-3-yl]-L-norvalinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.078997
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6274645
• LogD (pH = 7.4): 2.2850568
• Log P: 3.21408
• Molar Refractivity: 110.7524 cm^3
• Polarizability: 43.188805 Å^3
• Polar Surface Area: 102.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.39
• LOG S: -4.24
• Polar Surface Area: 102.48 Å^2
• Rotatable Bonds: 6