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

• ChemBase ID: 217199
• Molecular Formular: C17H23NO5
• Molecular Mass: 321.36822
• Monoisotopic Mass: 321.15762284
• SMILES: c12C(=O)CC(Oc1cc(cc2O)OCC(=O)NCCCC)(C)C
• Canonical SMILES: CCCCNC(=O)COc1cc(O)c2c(c1)OC(CC2=O)(C)C
• InChI: InChI=1S/C17H23NO5/c1-4-5-6-18-15(21)10-22-11-7-12(19)16-13(20)9-17(2,3)23-14(16)8-11/h7-8,19H,4-6,9-10H2,1-3H3,(H,18,21)
• InChIKey: YGGRWZLMHXLQIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273109
• PubChem CID: 8016601

CALCULATED PROPERTIES

• Acid pKa: 9.876401
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4160767
• LogD (pH = 7.4): 2.4146588
• Log P: 2.4160948
• Molar Refractivity: 85.2425 cm^3
• Polarizability: 33.117035 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds