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

• ChemBase ID: 201690
• Molecular Formular: C19H19NO6
• Molecular Mass: 357.35726
• Monoisotopic Mass: 357.12123733
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)NCCC(=O)O
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C)NCCC(=O)O
• InChI: InChI=1S/C19H19NO6/c1-10-9-25-15-8-16-14(7-13(10)15)11(2)12(19(24)26-16)3-4-17(21)20-6-5-18(22)23/h7-9H,3-6H2,1-2H3,(H,20,21)(H,22,23)
• InChIKey: FWOMWTOZTVGCOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257600
• PubChem CID: 1761386

CALCULATED PROPERTIES

• Acid pKa: 3.7980306
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.14735608
• LogD (pH = 7.4): -1.411821
• Log P: 1.8514745
• Molar Refractivity: 92.4403 cm^3
• Polarizability: 36.481335 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