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

• ChemBase ID: 219840
• Molecular Formular: C21H21NO6
• Molecular Mass: 383.39454
• Monoisotopic Mass: 383.1368874
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(=O)Nc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)NC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C21H21NO6/c1-12-15-6-5-14(23)11-18(15)28-21(25)16(12)7-9-20(24)22-13-4-8-17(26-2)19(10-13)27-3/h4-6,8,10-11,23H,7,9H2,1-3H3,(H,22,24)
• InChIKey: VNXQMGOCFGNCBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275750
• PubChem CID: 6226081

CALCULATED PROPERTIES

• Acid pKa: 7.775967
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.8603144
• LogD (pH = 7.4): 2.7112257
• Log P: 2.8625944
• Molar Refractivity: 104.2397 cm^3
• Polarizability: 39.5235 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds