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

• ChemBase ID: 210253
• Molecular Formular: C19H19NO6
• Molecular Mass: 357.35726
• Monoisotopic Mass: 357.12123733
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)N(CC(=O)O)C
• Canonical SMILES: Cc1c(CCC(=O)N(CC(=O)O)C)c(=O)oc2c1cc1c(C)coc1c2
• InChI: InChI=1S/C19H19NO6/c1-10-9-25-15-7-16-14(6-13(10)15)11(2)12(19(24)26-16)4-5-17(21)20(3)8-18(22)23/h6-7,9H,4-5,8H2,1-3H3,(H,22,23)
• InChIKey: MCCZZFKAFHKYRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266163
• PubChem CID: 1790767

CALCULATED PROPERTIES

• Acid pKa: 3.399504
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.24993439
• LogD (pH = 7.4): -1.5649095
• Log P: 1.8381379
• Molar Refractivity: 92.6376 cm^3
• Polarizability: 36.481335 Å^3
• Polar Surface Area: 97.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds