N-[3-(4-oxo-4H-chromen-3-yl)phenyl]acetamide

• ChemBase ID: 697637
• Molecular Formular: C17H13NO3
• Molecular Mass: 279.29002
• Monoisotopic Mass: 279.08954328
• SMILES: c1(c(=O)c2c(oc1)cccc2)c1cc(NC(=O)C)ccc1
• Canonical SMILES: CC(=O)Nc1cccc(c1)c1coc2c(c1=O)cccc2
• InChI: InChI=1S/C17H13NO3/c1-11(19)18-13-6-4-5-12(9-13)15-10-21-16-8-3-2-7-14(16)17(15)20/h2-10H,1H3,(H,18,19)
• InChIKey: MIOAPWZYSQVSOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-oxo-4H-chromen-3-yl)phenyl]acetamide
• IUPAC Traditional name: N-[3-(4-oxochromen-3-yl)phenyl]acetamide
• Synonyms: N-[3-(4-oxo-4H-chromen-3-yl)phenyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.150969
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5752788
• LogD (pH = 7.4): 2.5752788
• Log P: 2.5752788
• Molar Refractivity: 80.6032 cm^3
• Polarizability: 30.143888 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.09
• LOG S: -3.02
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 2