N-[2-fluoro-5-({[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl}amino)phenyl]-2-methylpropanamide

• ChemBase ID: 466262
• Molecular Formular: C20H24FN3O3
• Molecular Mass: 373.4212632
• Monoisotopic Mass: 373.18016986
• SMILES: C(=O)(Nc1cc(NC(=O)C(C)C)c(cc1)F)N[C@@H](Cc1ccccc1)CO
• Canonical SMILES: OC[C@H](Cc1ccccc1)NC(=O)Nc1ccc(c(c1)NC(=O)C(C)C)F
• InChI: InChI=1S/C20H24FN3O3/c1-13(2)19(26)24-18-11-15(8-9-17(18)21)22-20(27)23-16(12-25)10-14-6-4-3-5-7-14/h3-9,11,13,16,25H,10,12H2,1-2H3,(H,24,26)(H2,22,23,27)/t16-/m0/s1
• InChIKey: PDHUCMJIZFUTAN-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-fluoro-5-({[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl}amino)phenyl]-2-methylpropanamide
• IUPAC Traditional name: N-[2-fluoro-5-({[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl}amino)phenyl]-2-methylpropanamide
• Synonyms: N-{5-[({[(1S)-1-benzyl-2-hydroxyethyl]amino}carbonyl)amino]-2-fluorophenyl}-2-methylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.747252
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 3.1078203
• LogD (pH = 7.4): 3.107802
• Log P: 3.1078205
• Molar Refractivity: 104.1053 cm^3
• Polarizability: 38.486996 Å^3
• Polar Surface Area: 90.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 4
• Log P: 3.29
• LOG S: -4.73
• Polar Surface Area: 90.46 Å^2
• Rotatable Bonds: 7