N-[(dimethylcarbamoyl)methyl]-3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-methylpropanamide

• ChemBase ID: 218077
• Molecular Formular: C18H22N2O5
• Molecular Mass: 346.37768
• Monoisotopic Mass: 346.15287181
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(=O)N(CC(=O)N(C)C)C
• Canonical SMILES: Oc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)N(CC(=O)N(C)C)C
• InChI: InChI=1S/C18H22N2O5/c1-11-13-6-5-12(21)9-15(13)25-18(24)14(11)7-8-16(22)20(4)10-17(23)19(2)3/h5-6,9,21H,7-8,10H2,1-4H3
• InChIKey: LEZUINUDRORWNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(dimethylcarbamoyl)methyl]-3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-methylpropanamide
• IUPAC Traditional name: N-[(dimethylcarbamoyl)methyl]-3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-methylpropanamide

Database IDs

• PubChem SID: 164273987
• PubChem CID: 16408058

CALCULATED PROPERTIES

• Acid pKa: 7.775967
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.50015724
• LogD (pH = 7.4): 0.3510689
• Log P: 0.5024373
• Molar Refractivity: 92.3518 cm^3
• Polarizability: 35.339817 Å^3
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds