N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-2-(1H-imidazol-1-yl)propanamide

• ChemBase ID: 549461
• Molecular Formular: C18H17FN4O2
• Molecular Mass: 340.3515832
• Monoisotopic Mass: 340.13355402
• SMILES: c1(c(CNC(=O)C(n2cncc2)C)cccn1)Oc1c(F)cccc1
• Canonical SMILES: O=C(C(n1cncc1)C)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C18H17FN4O2/c1-13(23-10-9-20-12-23)17(24)22-11-14-5-4-8-21-18(14)25-16-7-3-2-6-15(16)19/h2-10,12-13H,11H2,1H3,(H,22,24)
• InChIKey: CXBKYBQBUCSXFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-2-(1H-imidazol-1-yl)propanamide
• IUPAC Traditional name: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-2-(imidazol-1-yl)propanamide
• Synonyms: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-2-(1H-imidazol-1-yl)propanamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.37
• LOG S: -2.85
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1

JChem

• Molar Refractivity: 90.4333 cm^3
• Polarizability: 34.42582 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.851836
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7659315
• LogD (pH = 7.4): 2.2299328
• Log P: 2.2861803