2-[(4-ethyl-2-oxo-2H-chromen-7-yl)oxy]-N-[(6-oxo-1,6-dihydropyrimidin-4-yl)methyl]propanamide

• ChemBase ID: 554709
• Molecular Formular: C19H19N3O5
• Molecular Mass: 369.37126
• Monoisotopic Mass: 369.13247072
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(C(=O)NCc1cc(=O)[nH]cn1)C)CC
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2)OC(C(=O)NCc1nc[nH]c(=O)c1)C
• InChI: InChI=1S/C19H19N3O5/c1-3-12-6-18(24)27-16-8-14(4-5-15(12)16)26-11(2)19(25)20-9-13-7-17(23)22-10-21-13/h4-8,10-11H,3,9H2,1-2H3,(H,20,25)(H,21,22,23)
• InChIKey: PQAZUKUJBAXSQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-ethyl-2-oxo-2H-chromen-7-yl)oxy]-N-[(6-oxo-1,6-dihydropyrimidin-4-yl)methyl]propanamide
• IUPAC Traditional name: 2-[(4-ethyl-2-oxochromen-7-yl)oxy]-N-[(6-oxo-1H-pyrimidin-4-yl)methyl]propanamide
• Synonyms: 2-[(4-ethyl-2-oxo-2H-chromen-7-yl)oxy]-N-[(6-oxo-1,6-dihydropyrimidin-4-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.422072
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.94903564
• LogD (pH = 7.4): 0.94545186
• Log P: 0.94908977
• Molar Refractivity: 98.1529 cm^3
• Polarizability: 37.022346 Å^3
• Polar Surface Area: 106.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.29
• LOG S: -3.45
• Polar Surface Area: 114.29 Å^2
• Rotatable Bonds: 6