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

• ChemBase ID: 201268
• Molecular Formular: C19H18N2O7
• Molecular Mass: 386.35542
• Monoisotopic Mass: 386.11140093
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)NCC(=O)NCC(=O)O
• Canonical SMILES: Cc1c(CC(=O)NCC(=O)NCC(=O)O)c(=O)oc2c1cc1c(C)coc1c2
• InChI: InChI=1S/C19H18N2O7/c1-9-8-27-14-5-15-12(3-11(9)14)10(2)13(19(26)28-15)4-16(22)20-6-17(23)21-7-18(24)25/h3,5,8H,4,6-7H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)
• InChIKey: ULAGODQDWAPGDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257178
• PubChem CID: 1759474

CALCULATED PROPERTIES

• Acid pKa: 3.594934
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.8356351
• LogD (pH = 7.4): -3.2801945
• Log P: 0.06460992
• Molar Refractivity: 95.9434 cm^3
• Polarizability: 37.753304 Å^3
• Polar Surface Area: 134.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds