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

• ChemBase ID: 214493
• Molecular Formular: C18H23NO5
• Molecular Mass: 333.37892
• Monoisotopic Mass: 333.15762284
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)NCC(C)C
• Canonical SMILES: COc1c(OC)ccc2c1oc(=O)c(c2C)CC(=O)NCC(C)C
• InChI: InChI=1S/C18H23NO5/c1-10(2)9-19-15(20)8-13-11(3)12-6-7-14(22-4)17(23-5)16(12)24-18(13)21/h6-7,10H,8-9H2,1-5H3,(H,19,20)
• InChIKey: CDHAAWRPNUXMLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270403
• PubChem CID: 4967699

CALCULATED PROPERTIES

• Acid pKa: 14.658286
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9483256
• LogD (pH = 7.4): 1.9483256
• Log P: 1.9483258
• Molar Refractivity: 89.8436 cm^3
• Polarizability: 34.859085 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds