3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(2-oxo-2H-chromen-6-yl)propanamide

• ChemBase ID: 219290
• Molecular Formular: C22H17NO6
• Molecular Mass: 391.37348
• Monoisotopic Mass: 391.10558727
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(=O)Nc1cc2c(oc(=O)cc2)cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)ccc(=O)o2)CCc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C22H17NO6/c1-12-16-5-4-15(24)11-19(16)29-22(27)17(12)6-8-20(25)23-14-3-7-18-13(10-14)2-9-21(26)28-18/h2-5,7,9-11,24H,6,8H2,1H3,(H,23,25)
• InChIKey: OICYJHMCOVGWQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(2-oxo-2H-chromen-6-yl)propanamide
• IUPAC Traditional name: 3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-(2-oxochromen-6-yl)propanamide

Database IDs

• PubChem SID: 164275200
• PubChem CID: 16409201

CALCULATED PROPERTIES

• Acid pKa: 7.775967
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9857707
• LogD (pH = 7.4): 2.836682
• Log P: 2.9880507
• Molar Refractivity: 106.8039 cm^3
• Polarizability: 39.858253 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds