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

• ChemBase ID: 199396
• 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)NCCCC(=O)O
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C)NCCCC(=O)O
• InChI: InChI=1S/C20H21NO6/c1-11-10-26-16-9-17-15(8-14(11)16)12(2)13(20(25)27-17)5-6-18(22)21-7-3-4-19(23)24/h8-10H,3-7H2,1-2H3,(H,21,22)(H,23,24)
• InChIKey: MHYKIQOTMUXHEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255306
• PubChem CID: 1755279

CALCULATED PROPERTIES

• Acid pKa: 4.381307
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.99126875
• LogD (pH = 7.4): -0.76221406
• Log P: 2.1401358
• Molar Refractivity: 97.1953 cm^3
• Polarizability: 38.31611 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