N-(2-fluorophenyl)-3-[(4-oxo-4H-chromen-3-yl)formamido]propanamide

• ChemBase ID: 485062
• Molecular Formular: C19H15FN2O4
• Molecular Mass: 354.3318032
• Monoisotopic Mass: 354.10158519
• SMILES: c1(c(=O)c2c(oc1)cccc2)C(=O)NCCC(=O)Nc1c(F)cccc1
• Canonical SMILES: O=C(Nc1ccccc1F)CCNC(=O)c1coc2c(c1=O)cccc2
• InChI: InChI=1S/C19H15FN2O4/c20-14-6-2-3-7-15(14)22-17(23)9-10-21-19(25)13-11-26-16-8-4-1-5-12(16)18(13)24/h1-8,11H,9-10H2,(H,21,25)(H,22,23)
• InChIKey: DPNPFXFZXUPGJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-fluorophenyl)-3-[(4-oxo-4H-chromen-3-yl)formamido]propanamide
• IUPAC Traditional name: N-(2-fluorophenyl)-3-[(4-oxochromen-3-yl)formamido]propanamide
• Synonyms: N-{3-[(2-fluorophenyl)amino]-3-oxopropyl}-4-oxo-4H-chromene-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.934734
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9654568
• LogD (pH = 7.4): 1.9654449
• Log P: 1.965457
• Molar Refractivity: 93.359 cm^3
• Polarizability: 34.699017 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.0
• LOG S: -2.64
• Polar Surface Area: 88.41 Å^2
• Rotatable Bonds: 5