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

• ChemBase ID: 199500
• Molecular Formular: C18H17NO6
• Molecular Mass: 343.33068
• Monoisotopic Mass: 343.10558727
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)NCCC(=O)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C)NCCC(=O)O
• InChI: InChI=1S/C18H17NO6/c1-9-8-24-14-7-15-12(5-11(9)14)10(2)13(18(23)25-15)6-16(20)19-4-3-17(21)22/h5,7-8H,3-4,6H2,1-2H3,(H,19,20)(H,21,22)
• InChIKey: AOMQUEDCEIEILC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255410
• PubChem CID: 908127

CALCULATED PROPERTIES

• Acid pKa: 3.713547
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.37881428
• LogD (pH = 7.4): -1.8930595
• Log P: 1.4069059
• Molar Refractivity: 87.8393 cm^3
• Polarizability: 34.647587 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