2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[(2S)-1-hydroxypropan-2-yl]acetamide

• ChemBase ID: 217538
• Molecular Formular: C17H21NO6
• Molecular Mass: 335.35174
• Monoisotopic Mass: 335.1368874
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)N[C@H](CO)C
• Canonical SMILES: OC[C@@H](NC(=O)Cc1c(=O)oc2c(c1C)ccc(c2OC)OC)C
• InChI: InChI=1S/C17H21NO6/c1-9(8-19)18-14(20)7-12-10(2)11-5-6-13(22-3)16(23-4)15(11)24-17(12)21/h5-6,9,19H,7-8H2,1-4H3,(H,18,20)/t9-/m0/s1
• InChIKey: OCOLPOOAVQOBDL-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[(2S)-1-hydroxypropan-2-yl]acetamide
• IUPAC Traditional name: 2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[(2S)-1-hydroxypropan-2-yl]acetamide

Database IDs

• PubChem SID: 164273448
• PubChem CID: 8016814

CALCULATED PROPERTIES

• Acid pKa: 14.377714
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.4304955
• LogD (pH = 7.4): 0.4304955
• Log P: 0.43049553
• Molar Refractivity: 86.8105 cm^3
• Polarizability: 33.6797 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds