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

• ChemBase ID: 199647
• Molecular Formular: C21H23NO6
• Molecular Mass: 385.41042
• Monoisotopic Mass: 385.15253746
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)NCCCC(=O)O
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)NCCCC(=O)O
• InChI: InChI=1S/C21H23NO6/c1-11-13(3)27-17-10-18-16(9-15(11)17)12(2)14(21(26)28-18)6-7-19(23)22-8-4-5-20(24)25/h9-10H,4-8H2,1-3H3,(H,22,23)(H,24,25)
• InChIKey: OMJGLDLUOFJXDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255557
• PubChem CID: 1804247

CALCULATED PROPERTIES

• Acid pKa: 4.3813076
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1908301
• LogD (pH = 7.4): -0.56265277
• Log P: 2.3396971
• Molar Refractivity: 102.345 cm^3
• Polarizability: 40.075367 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds