2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(2-hydroxy-3-methoxypropyl)acetamide

• ChemBase ID: 218707
• Molecular Formular: C18H23NO7
• Molecular Mass: 365.37772
• Monoisotopic Mass: 365.14745208
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)NCC(O)COC
• Canonical SMILES: COCC(CNC(=O)Cc1c(=O)oc2c(c1C)ccc(c2OC)OC)O
• InChI: InChI=1S/C18H23NO7/c1-10-12-5-6-14(24-3)17(25-4)16(12)26-18(22)13(10)7-15(21)19-8-11(20)9-23-2/h5-6,11,20H,7-9H2,1-4H3,(H,19,21)
• InChIKey: CTYCJNSJFSXFAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(2-hydroxy-3-methoxypropyl)acetamide
• IUPAC Traditional name: 2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-(2-hydroxy-3-methoxypropyl)acetamide

Database IDs

• PubChem SID: 164274617
• PubChem CID: 16408659

CALCULATED PROPERTIES

• Acid pKa: 13.95702
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.026712038
• LogD (pH = 7.4): 0.026711961
• Log P: 0.02671208
• Molar Refractivity: 93.1054 cm^3
• Polarizability: 36.242474 Å^3
• Polar Surface Area: 103.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds