2-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylacetamide

• ChemBase ID: 218674
• Molecular Formular: C27H31NO5
• Molecular Mass: 449.53874
• Monoisotopic Mass: 449.2202231
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2C)OCC(=C)C)CC(=O)N([C@H]([C@H](c1ccccc1)O)C)C
• Canonical SMILES: CC(=C)COc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)N([C@H]([C@H](c1ccccc1)O)C)C
• InChI: InChI=1S/C27H31NO5/c1-16(2)15-32-23-13-12-21-17(3)22(27(31)33-26(21)18(23)4)14-24(29)28(6)19(5)25(30)20-10-8-7-9-11-20/h7-13,19,25,30H,1,14-15H2,2-6H3/t19-,25+/m0/s1
• InChIKey: CWAHKKBFCQLJPC-UQBPGWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylacetamide
• IUPAC Traditional name: 2-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylacetamide

Database IDs

• PubChem SID: 164274584
• PubChem CID: 16408626

CALCULATED PROPERTIES

• Acid pKa: 13.807833
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.0841155
• LogD (pH = 7.4): 4.0841155
• Log P: 4.0841155
• Molar Refractivity: 128.0127 cm^3
• Polarizability: 49.571503 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds