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

• ChemBase ID: 217798
• Molecular Formular: C22H23NO6
• Molecular Mass: 397.42112
• Monoisotopic Mass: 397.15253746
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2OC)OC)CC(=O)N(c1ccccc1)CCO
• Canonical SMILES: OCCN(c1ccccc1)C(=O)Cc1c(=O)oc2c(c1C)ccc(c2OC)OC
• InChI: InChI=1S/C22H23NO6/c1-14-16-9-10-18(27-2)21(28-3)20(16)29-22(26)17(14)13-19(25)23(11-12-24)15-7-5-4-6-8-15/h4-10,24H,11-13H2,1-3H3
• InChIKey: ZIQFHZRXAHDFSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273708
• PubChem CID: 16407793

CALCULATED PROPERTIES

• Acid pKa: 10.797161
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8955529
• LogD (pH = 7.4): 1.8953811
• Log P: 1.895555
• Molar Refractivity: 107.066 cm^3
• Polarizability: 41.376408 Å^3
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds