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

• ChemBase ID: 217079
• Molecular Formular: C19H25NO5
• Molecular Mass: 347.4055
• Monoisotopic Mass: 347.17327291
• SMILES: c12C(=O)CC(Oc1cc(cc2O)OCC(=O)NC1CCCCC1)(C)C
• Canonical SMILES: O=C(NC1CCCCC1)COc1cc(O)c2c(c1)OC(CC2=O)(C)C
• InChI: InChI=1S/C19H25NO5/c1-19(2)10-15(22)18-14(21)8-13(9-16(18)25-19)24-11-17(23)20-12-6-4-3-5-7-12/h8-9,12,21H,3-7,10-11H2,1-2H3,(H,20,23)
• InChIKey: KWRCHCKKBZTRBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272989
• PubChem CID: 8016514

CALCULATED PROPERTIES

• Acid pKa: 9.876399
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.891448
• LogD (pH = 7.4): 2.8900301
• Log P: 2.8914661
• Molar Refractivity: 92.3831 cm^3
• Polarizability: 36.06657 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds