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

• ChemBase ID: 201218
• Molecular Formular: C21H23NO6
• Molecular Mass: 385.41042
• Monoisotopic Mass: 385.15253746
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)NC(C(=O)O)CCC
• Canonical SMILES: CCCC(C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C21H23NO6/c1-4-5-16(20(24)25)22-19(23)7-6-13-12(3)15-8-14-11(2)10-27-17(14)9-18(15)28-21(13)26/h8-10,16H,4-7H2,1-3H3,(H,22,23)(H,24,25)
• InChIKey: BQELEOPOQYXWBX-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)pentanoic acid
• IUPAC Traditional name: 2-(3-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamido)pentanoic acid

Database IDs

• PubChem SID: 164257128
• PubChem CID: 4554090

CALCULATED PROPERTIES

• Acid pKa: 3.518958
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.17684
• LogD (pH = 7.4): -0.21933064
• Log P: 3.1503172
• Molar Refractivity: 101.3598 cm^3
• Polarizability: 40.15184 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