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

• ChemBase ID: 217220
• Molecular Formular: C19H27NO6
• Molecular Mass: 365.42078
• Monoisotopic Mass: 365.18383759
• SMILES: c12C(=O)CC(Oc1cc(cc2O)OCC(=O)NCCCOC(C)C)(C)C
• Canonical SMILES: CC(OCCCNC(=O)COc1cc(O)c2c(c1)OC(CC2=O)(C)C)C
• InChI: InChI=1S/C19H27NO6/c1-12(2)24-7-5-6-20-17(23)11-25-13-8-14(21)18-15(22)10-19(3,4)26-16(18)9-13/h8-9,12,21H,5-7,10-11H2,1-4H3,(H,20,23)
• InChIKey: VVEVDRNAWZOIQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273130
• PubChem CID: 8016630

CALCULATED PROPERTIES

• Acid pKa: 9.876402
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.8785448
• LogD (pH = 7.4): 1.8771269
• Log P: 1.8785629
• Molar Refractivity: 96.4452 cm^3
• Polarizability: 37.5075 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds