4-(2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)butanoic acid

• ChemBase ID: 198590
• Molecular Formular: C20H21NO6
• Molecular Mass: 371.38384
• Monoisotopic Mass: 371.1368874
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCCCC(=O)O)C)cc1c(c2C)occ1C
• Canonical SMILES: Cc1c(CC(=O)NCCCC(=O)O)c(=O)oc2c1cc1c(C)coc1c2C
• InChI: InChI=1S/C20H21NO6/c1-10-9-26-18-12(3)19-14(7-13(10)18)11(2)15(20(25)27-19)8-16(22)21-6-4-5-17(23)24/h7,9H,4-6,8H2,1-3H3,(H,21,22)(H,23,24)
• InChIKey: BYMSIFQSHIFFMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)butanoic acid
• IUPAC Traditional name: 4-(2-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)butanoic acid

Database IDs

• PubChem SID: 164254500
• PubChem CID: 1752881

CALCULATED PROPERTIES

• Acid pKa: 3.8174675
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5236596
• LogD (pH = 7.4): -1.0452863
• Log P: 2.2089884
• Molar Refractivity: 97.6355 cm^3
• Polarizability: 38.24241 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