N-[3-(dimethylamino)propyl]-3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamide

• ChemBase ID: 211751
• Molecular Formular: C19H26N2O4
• Molecular Mass: 346.42074
• Monoisotopic Mass: 346.18925732
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CCC(=O)NCCCN(C)C
• Canonical SMILES: CN(CCCNC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)O)C
• InChI: InChI=1S/C19H26N2O4/c1-12-14-6-8-16(22)13(2)18(14)25-19(24)15(12)7-9-17(23)20-10-5-11-21(3)4/h6,8,22H,5,7,9-11H2,1-4H3,(H,20,23)
• InChIKey: NPXBZYCEPGSWTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(dimethylamino)propyl]-3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamide
• IUPAC Traditional name: N-[3-(dimethylamino)propyl]-3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanamide

Database IDs

• PubChem SID: 164267661
• PubChem CID: 6217291

CALCULATED PROPERTIES

• Acid pKa: 8.186913
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5124491
• LogD (pH = 7.4): -0.045814287
• Log P: 0.60139656
• Molar Refractivity: 97.6806 cm^3
• Polarizability: 37.382572 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds