(2S)-2-acetamido-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}propanamide

• ChemBase ID: 626544
• Molecular Formular: C17H18FN3O3
• Molecular Mass: 331.3415232
• Monoisotopic Mass: 331.13321967
• SMILES: c1(c(CNC(=O)[C@@H](NC(=O)C)C)cccn1)Oc1c(F)cccc1
• Canonical SMILES: CC(=O)N[C@H](C(=O)NCc1cccnc1Oc1ccccc1F)C
• InChI: InChI=1S/C17H18FN3O3/c1-11(21-12(2)22)16(23)20-10-13-6-5-9-19-17(13)24-15-8-4-3-7-14(15)18/h3-9,11H,10H2,1-2H3,(H,20,23)(H,21,22)/t11-/m0/s1
• InChIKey: IWJLTFJNXUVWFM-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-acetamido-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}propanamide
• IUPAC Traditional name: (2S)-2-acetamido-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}propanamide
• Synonyms: N~2~-acetyl-N~1~-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-L-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.740584
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4010612
• LogD (pH = 7.4): 1.4010978
• Log P: 1.4011161
• Molar Refractivity: 85.8864 cm^3
• Polarizability: 32.93711 Å^3
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.62
• LOG S: -2.15
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 6