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

• ChemBase ID: 198567
• Molecular Formular: C20H21NO6
• Molecular Mass: 371.38384
• Monoisotopic Mass: 371.1368874
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)NC(C(=O)O)CC
• Canonical SMILES: CCC(C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C20H21NO6/c1-4-15(19(23)24)21-18(22)6-5-12-11(3)14-7-13-10(2)9-26-16(13)8-17(14)27-20(12)25/h7-9,15H,4-6H2,1-3H3,(H,21,22)(H,23,24)
• InChIKey: XFEVSXHDKQYXOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254477
• PubChem CID: 3761128

CALCULATED PROPERTIES

• Acid pKa: 3.4404535
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.65686363
• LogD (pH = 7.4): -0.68659294
• Log P: 2.7057486
• Molar Refractivity: 96.7588 cm^3
• Polarizability: 38.31611 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