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

• ChemBase ID: 201132
• Molecular Formular: C18H21NO6
• Molecular Mass: 347.36244
• Monoisotopic Mass: 347.1368874
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CCC(=O)N(CC(=O)O)C
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CCC(=O)N(CC(=O)O)C
• InChI: InChI=1S/C18H21NO6/c1-10-12-5-7-14(24-4)11(2)17(12)25-18(23)13(10)6-8-15(20)19(3)9-16(21)22/h5,7H,6,8-9H2,1-4H3,(H,21,22)
• InChIKey: WRKUADQVMUHMTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257042
• PubChem CID: 908738

CALCULATED PROPERTIES

• Acid pKa: 3.4984205
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.47186875
• LogD (pH = 7.4): -1.8545191
• Log P: 1.5213432
• Molar Refractivity: 90.2597 cm^3
• Polarizability: 34.666798 Å^3
• Polar Surface Area: 93.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds