2-(5,7-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[3-(furan-2-yl)propyl]-N-methylacetamide

• ChemBase ID: 218162
• Molecular Formular: C20H21NO6
• Molecular Mass: 371.38384
• Monoisotopic Mass: 371.1368874
• SMILES: c1(c(c2c(oc1=O)cc(cc2O)O)C)CC(=O)N(CCCc1occc1)C
• Canonical SMILES: Oc1cc(O)c2c(c1)oc(=O)c(c2C)CC(=O)N(CCCc1ccco1)C
• InChI: InChI=1S/C20H21NO6/c1-12-15(20(25)27-17-10-13(22)9-16(23)19(12)17)11-18(24)21(2)7-3-5-14-6-4-8-26-14/h4,6,8-10,22-23H,3,5,7,11H2,1-2H3
• InChIKey: DRCUZOBSQZINJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5,7-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[3-(furan-2-yl)propyl]-N-methylacetamide
• IUPAC Traditional name: 2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-[3-(furan-2-yl)propyl]-N-methylacetamide

Database IDs

• PubChem SID: 164274072
• PubChem CID: 16408140

CALCULATED PROPERTIES

• Acid pKa: 7.3986764
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9925371
• LogD (pH = 7.4): 1.689806
• Log P: 1.9979527
• Molar Refractivity: 98.545 cm^3
• Polarizability: 37.519363 Å^3
• Polar Surface Area: 100.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds