2-[3-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamido]acetic acid

• ChemBase ID: 221015
• Molecular Formular: C17H19NO7
• Molecular Mass: 349.33526
• Monoisotopic Mass: 349.11615195
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CCC(=O)NCC(=O)O
• Canonical SMILES: Cc1c(CCC(=O)NCC(=O)O)c(=O)oc2c1ccc(c2OC)OC
• InChI: InChI=1S/C17H19NO7/c1-9-10-4-6-12(23-2)16(24-3)15(10)25-17(22)11(9)5-7-13(19)18-8-14(20)21/h4,6H,5,7-8H2,1-3H3,(H,18,19)(H,20,21)
• InChIKey: OLGKWVIQEZJYGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamido]acetic acid
• IUPAC Traditional name: [3-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)propanamido]acetic acid

Database IDs

• PubChem SID: 164276925
• PubChem CID: 42507135

CALCULATED PROPERTIES

• Acid pKa: 3.3565972
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.502459
• LogD (pH = 7.4): -2.7869122
• Log P: 0.6265745
• Molar Refractivity: 86.785 cm^3
• Polarizability: 33.6369 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds