N-[4-(furan-2-yl)butan-2-yl]-3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}propanamide

• ChemBase ID: 218233
• Molecular Formular: C25H29NO5
• Molecular Mass: 423.50146
• Monoisotopic Mass: 423.20457303
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CCC(=O)NC(CCc1occc1)C
• Canonical SMILES: CC(=C)COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)NC(CCc1ccco1)C
• InChI: InChI=1S/C25H29NO5/c1-16(2)15-30-20-9-10-21-18(4)22(25(28)31-23(21)14-20)11-12-24(27)26-17(3)7-8-19-6-5-13-29-19/h5-6,9-10,13-14,17H,1,7-8,11-12,15H2,2-4H3,(H,26,27)
• InChIKey: BSCVFECVVMTPBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(furan-2-yl)butan-2-yl]-3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}propanamide
• IUPAC Traditional name: N-[4-(furan-2-yl)butan-2-yl]-3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}propanamide

Database IDs

• PubChem SID: 164274143
• PubChem CID: 16408208

CALCULATED PROPERTIES

• Acid pKa: 14.8870945
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0594893
• LogD (pH = 7.4): 4.0594907
• Log P: 4.0594907
• Molar Refractivity: 118.6142 cm^3
• Polarizability: 45.898235 Å^3
• Polar Surface Area: 77.77 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds