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

• ChemBase ID: 217320
• Molecular Formular: C19H25NO6
• Molecular Mass: 363.4049
• Monoisotopic Mass: 363.16818753
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)N[C@@H](C(C)C)CO
• Canonical SMILES: OC[C@H](C(C)C)NC(=O)Cc1c(=O)oc2c(c1C)ccc(c2OC)OC
• InChI: InChI=1S/C19H25NO6/c1-10(2)14(9-21)20-16(22)8-13-11(3)12-6-7-15(24-4)18(25-5)17(12)26-19(13)23/h6-7,10,14,21H,8-9H2,1-5H3,(H,20,22)/t14-/m1/s1
• InChIKey: KLJGKTNXRWJIHS-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273230
• PubChem CID: 8016698

CALCULATED PROPERTIES

• Acid pKa: 14.425964
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3179907
• LogD (pH = 7.4): 1.3179908
• Log P: 1.3179908
• Molar Refractivity: 95.8061 cm^3
• Polarizability: 37.34337 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds