N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-3-acetamidopropanamide

• ChemBase ID: 507055
• Molecular Formular: C17H17F2N3O3
• Molecular Mass: 349.3319864
• Monoisotopic Mass: 349.12379786
• SMILES: c1(c(CNC(=O)CCNC(=O)C)cccn1)Oc1c(cc(cc1)F)F
• Canonical SMILES: O=C(NCc1cccnc1Oc1ccc(cc1F)F)CCNC(=O)C
• InChI: InChI=1S/C17H17F2N3O3/c1-11(23)20-8-6-16(24)22-10-12-3-2-7-21-17(12)25-15-5-4-13(18)9-14(15)19/h2-5,7,9H,6,8,10H2,1H3,(H,20,23)(H,22,24)
• InChIKey: UDXCZGIRXRTQCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-3-acetamidopropanamide
• IUPAC Traditional name: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-3-acetamidopropanamide
• Synonyms: N~3~-acetyl-N~1~-{[2-(2,4-difluorophenoxy)-3-pyridinyl]methyl}-beta-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.599387
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2120115
• LogD (pH = 7.4): 1.2120656
• Log P: 1.2120665
• Molar Refractivity: 86.3083 cm^3
• Polarizability: 32.691883 Å^3
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.16
• LOG S: -3.66
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 7