N-[(6-chloropyridin-3-yl)methyl]-3-[(2-fluorophenyl)formamido]propanamide

• ChemBase ID: 403933
• Molecular Formular: C16H15ClFN3O2
• Molecular Mass: 335.7606032
• Monoisotopic Mass: 335.08368264
• SMILES: c1(C(=O)NCCC(=O)NCc2cnc(Cl)cc2)c(F)cccc1
• Canonical SMILES: O=C(NCc1ccc(nc1)Cl)CCNC(=O)c1ccccc1F
• InChI: InChI=1S/C16H15ClFN3O2/c17-14-6-5-11(9-20-14)10-21-15(22)7-8-19-16(23)12-3-1-2-4-13(12)18/h1-6,9H,7-8,10H2,(H,19,23)(H,21,22)
• InChIKey: BHPONFCTPZSNFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(6-chloropyridin-3-yl)methyl]-3-[(2-fluorophenyl)formamido]propanamide
• IUPAC Traditional name: N-[(6-chloropyridin-3-yl)methyl]-3-[(2-fluorophenyl)formamido]propanamide
• Synonyms: N-(3-{[(6-chloropyridin-3-yl)methyl]amino}-3-oxopropyl)-2-fluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.1184225
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6530074
• LogD (pH = 7.4): 1.6530153
• Log P: 1.6530162
• Molar Refractivity: 86.0742 cm^3
• Polarizability: 32.111996 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.41
• LOG S: -2.85
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 6