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

• ChemBase ID: 224736
• Molecular Formular: C22H31NO4
• Molecular Mass: 373.48584
• Monoisotopic Mass: 373.22530848
• SMILES: c12c(c(cc(=O)o1)C)cc(c(c2)OC)CCC(=O)NC(CCCC(C)C)C
• Canonical SMILES: COc1cc2oc(=O)cc(c2cc1CCC(=O)NC(CCCC(C)C)C)C
• InChI: InChI=1S/C22H31NO4/c1-14(2)7-6-8-16(4)23-21(24)10-9-17-12-18-15(3)11-22(25)27-20(18)13-19(17)26-5/h11-14,16H,6-10H2,1-5H3,(H,23,24)
• InChIKey: ZBKJRBUJDDRSDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280646
• PubChem CID: 52994366

CALCULATED PROPERTIES

• Acid pKa: 15.509045
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.340763
• LogD (pH = 7.4): 4.340764
• Log P: 4.340764
• Molar Refractivity: 106.9643 cm^3
• Polarizability: 41.518177 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds