2-[2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)-N-methylacetamido]acetic acid

• ChemBase ID: 201656
• Molecular Formular: C17H19NO6
• Molecular Mass: 333.33586
• Monoisotopic Mass: 333.12123733
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2C)OC)CC(=O)N(CC(=O)O)C
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)N(CC(=O)O)C
• InChI: InChI=1S/C17H19NO6/c1-9-11-5-6-13(23-4)10(2)16(11)24-17(22)12(9)7-14(19)18(3)8-15(20)21/h5-6H,7-8H2,1-4H3,(H,20,21)
• InChIKey: WADCFKDAKUPJIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)-N-methylacetamido]acetic acid
• IUPAC Traditional name: [2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)-N-methylacetamido]acetic acid

Database IDs

• PubChem SID: 164257566
• PubChem CID: 908921

CALCULATED PROPERTIES

• Acid pKa: 3.3584082
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0505171
• LogD (pH = 7.4): -2.336284
• Log P: 1.0767746
• Molar Refractivity: 85.6587 cm^3
• Polarizability: 32.837704 Å^3
• Polar Surface Area: 93.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds