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

• ChemBase ID: 198433
• Molecular Formular: C19H19NO6
• Molecular Mass: 357.35726
• Monoisotopic Mass: 357.12123733
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N(CC(=O)O)C)C)cc1c(c2C)occ1C
• Canonical SMILES: Cc1c(CC(=O)N(CC(=O)O)C)c(=O)oc2c1cc1c(C)coc1c2C
• InChI: InChI=1S/C19H19NO6/c1-9-8-25-17-11(3)18-13(5-12(9)17)10(2)14(19(24)26-18)6-15(21)20(4)7-16(22)23/h5,8H,6-7H2,1-4H3,(H,22,23)
• InChIKey: GTKGPARLZOTDTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254343
• PubChem CID: 1802365

CALCULATED PROPERTIES

• Acid pKa: 3.384396
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.195499
• LogD (pH = 7.4): -1.4998169
• Log P: 1.9069906
• Molar Refractivity: 93.0778 cm^3
• Polarizability: 36.40791 Å^3
• Polar Surface Area: 97.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds