N-[(dimethylcarbamoyl)methyl]-2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]-N-methylacetamide

• ChemBase ID: 219057
• Molecular Formular: C18H24N2O6
• Molecular Mass: 364.39296
• Monoisotopic Mass: 364.1634365
• SMILES: c12C(=O)CC(Oc1cc(cc2O)OCC(=O)N(CC(=O)N(C)C)C)(C)C
• Canonical SMILES: CN(C(=O)COc1cc(O)c2c(c1)OC(CC2=O)(C)C)CC(=O)N(C)C
• InChI: InChI=1S/C18H24N2O6/c1-18(2)8-13(22)17-12(21)6-11(7-14(17)26-18)25-10-16(24)20(5)9-15(23)19(3)4/h6-7,21H,8-10H2,1-5H3
• InChIKey: MOJHFGIWMSFXOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(dimethylcarbamoyl)methyl]-2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]-N-methylacetamide
• IUPAC Traditional name: N-[(dimethylcarbamoyl)methyl]-2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-1-benzopyran-7-yl)oxy]-N-methylacetamide

Database IDs

• PubChem SID: 164274967
• PubChem CID: 16408981

CALCULATED PROPERTIES

• Acid pKa: 9.876396
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.43424648
• LogD (pH = 7.4): 0.43282858
• Log P: 0.4342646
• Molar Refractivity: 93.9658 cm^3
• Polarizability: 36.222954 Å^3
• Polar Surface Area: 96.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds