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

• ChemBase ID: 200041
• Molecular Formular: C19H19NO6
• Molecular Mass: 357.35726
• Monoisotopic Mass: 357.12123733
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CC(=O)N(CC(=O)O)C
• Canonical SMILES: OC(=O)CN(C(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)C
• InChI: InChI=1S/C19H19NO6/c1-9-11(3)25-15-7-16-13(5-12(9)15)10(2)14(19(24)26-16)6-17(21)20(4)8-18(22)23/h5,7H,6,8H2,1-4H3,(H,22,23)
• InChIKey: RSULOWWWKRFJQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255951
• PubChem CID: 1804807

CALCULATED PROPERTIES

• Acid pKa: 3.372522
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.52069837
• LogD (pH = 7.4): -1.8165687
• Log P: 1.5931306
• Molar Refractivity: 93.1863 cm^3
• Polarizability: 36.40534 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