N-(2-hydroxyethyl)-2-oxo-N-[(2E)-3-phenylprop-2-en-1-yl]-2H-chromene-3-carboxamide

• ChemBase ID: 852930
• Molecular Formular: C21H19NO4
• Molecular Mass: 349.37986
• Monoisotopic Mass: 349.13140809
• SMILES: c1(c(=O)oc2c(c1)cccc2)C(=O)N(C/C=C/c1ccccc1)CCO
• Canonical SMILES: OCCN(C(=O)c1cc2ccccc2oc1=O)C/C=C/c1ccccc1
• InChI: InChI=1S/C21H19NO4/c23-14-13-22(12-6-9-16-7-2-1-3-8-16)20(24)18-15-17-10-4-5-11-19(17)26-21(18)25/h1-11,15,23H,12-14H2/b9-6+
• InChIKey: XMFYBTLKCDQVPR-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-2-oxo-N-[(2E)-3-phenylprop-2-en-1-yl]-2H-chromene-3-carboxamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-2-oxo-N-[(2E)-3-phenylprop-2-en-1-yl]chromene-3-carboxamide
• Synonyms: N-(2-hydroxyethyl)-2-oxo-N-[(2E)-3-phenylprop-2-en-1-yl]-2H-chromene-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.572984
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.655299
• LogD (pH = 7.4): 2.655299
• Log P: 2.655299
• Molar Refractivity: 100.462 cm^3
• Polarizability: 37.999405 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.25
• LOG S: -3.67
• Polar Surface Area: 70.75 Å^2
• Rotatable Bonds: 6