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

• ChemBase ID: 201347
• 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)NC(C(=O)O)CC
• Canonical SMILES: CCC(C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C19H19NO6/c1-4-14(18(22)23)20-17(21)6-13-10(3)12-5-11-9(2)8-25-15(11)7-16(12)26-19(13)24/h5,7-8,14H,4,6H2,1-3H3,(H,20,21)(H,22,23)
• InChIKey: WNELPCFAEUUHGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257257
• PubChem CID: 4517883

CALCULATED PROPERTIES

• Acid pKa: 3.407289
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.18057464
• LogD (pH = 7.4): -1.1398827
• Log P: 2.2611797
• Molar Refractivity: 92.1578 cm^3
• Polarizability: 36.481266 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds