3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)-N-(pyridin-4-ylmethyl)propanamide

• ChemBase ID: 212107
• Molecular Formular: C21H22N2O4
• Molecular Mass: 366.41038
• Monoisotopic Mass: 366.15795719
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CCC(=O)NCc1ccncc1
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CCC(=O)NCc1ccncc1
• InChI: InChI=1S/C21H22N2O4/c1-13-16-4-6-18(26-3)14(2)20(16)27-21(25)17(13)5-7-19(24)23-12-15-8-10-22-11-9-15/h4,6,8-11H,5,7,12H2,1-3H3,(H,23,24)
• InChIKey: ZBZQKZYLNGOOAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)-N-(pyridin-4-ylmethyl)propanamide
• IUPAC Traditional name: 3-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)-N-(pyridin-4-ylmethyl)propanamide

Database IDs

• PubChem SID: 164268017
• PubChem CID: 4839799

CALCULATED PROPERTIES

• Acid pKa: 14.905699
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.216797
• LogD (pH = 7.4): 2.3248634
• Log P: 2.3264844
• Molar Refractivity: 101.7341 cm^3
• Polarizability: 39.094143 Å^3
• Polar Surface Area: 77.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds