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

• ChemBase ID: 512062
• Molecular Formular: C18H18F2N2O3
• Molecular Mass: 348.3439264
• Monoisotopic Mass: 348.12854889
• SMILES: c1(c(CNC(=O)C2CCOCC2)cccn1)Oc1cc(c(cc1)F)F
• Canonical SMILES: O=C(C1CCOCC1)NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H18F2N2O3/c19-15-4-3-14(10-16(15)20)25-18-13(2-1-7-21-18)11-22-17(23)12-5-8-24-9-6-12/h1-4,7,10,12H,5-6,8-9,11H2,(H,22,23)
• InChIKey: GBOIVBXSCXSFKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}oxane-4-carboxamide
• IUPAC Traditional name: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}oxane-4-carboxamide
• Synonyms: N-{[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl}tetrahydro-2H-pyran-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.609247
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5012777
• LogD (pH = 7.4): 2.5013418
• Log P: 2.5013428
• Molar Refractivity: 87.5561 cm^3
• Polarizability: 33.248165 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.4
• LOG S: -4.04
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 5