4-(2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)butanoic acid

• ChemBase ID: 198815
• Molecular Formular: C19H19NO6
• Molecular Mass: 357.35726
• Monoisotopic Mass: 357.12123733
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)NCCCC(=O)O
• Canonical SMILES: Cc1c(CC(=O)NCCCC(=O)O)c(=O)oc2c1cc1c(C)coc1c2
• InChI: InChI=1S/C19H19NO6/c1-10-9-25-15-8-16-13(6-12(10)15)11(2)14(19(24)26-16)7-17(21)20-5-3-4-18(22)23/h6,8-9H,3-5,7H2,1-2H3,(H,20,21)(H,22,23)
• InChIKey: BFMZOWKCANXADJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)butanoic acid
• IUPAC Traditional name: 4-(2-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)butanoic acid

Database IDs

• PubChem SID: 164254725
• PubChem CID: 1802816

CALCULATED PROPERTIES

• Acid pKa: 3.81517
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.008019869
• LogD (pH = 7.4): -1.559784
• Log P: 1.6955671
• Molar Refractivity: 92.5943 cm^3
• Polarizability: 36.481266 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds