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

• ChemBase ID: 226379
• Molecular Formular: C20H25N3O5
• Molecular Mass: 387.4296
• Monoisotopic Mass: 387.17942092
• SMILES: c1(c(n(nc1C)C)C)CNC(=O)COc1cc2c(C(=O)CC(O2)(C)C)c(c1)O
• Canonical SMILES: O=C(NCc1c(C)nn(c1C)C)COc1cc(O)c2c(c1)OC(CC2=O)(C)C
• InChI: InChI=1S/C20H25N3O5/c1-11-14(12(2)23(5)22-11)9-21-18(26)10-27-13-6-15(24)19-16(25)8-20(3,4)28-17(19)7-13/h6-7,24H,8-10H2,1-5H3,(H,21,26)
• InChIKey: MMNZDCJDEBMESN-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-[(trimethyl-1H-pyrazol-4-yl)methyl]acetamide
• IUPAC Traditional name: 2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-1-benzopyran-7-yl)oxy]-N-[(trimethylpyrazol-4-yl)methyl]acetamide

Database IDs

• PubChem SID: 164282289
• PubChem CID: 71692320

CALCULATED PROPERTIES

• Acid pKa: 9.876292
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.5733637
• LogD (pH = 7.4): 1.5739979
• Log P: 1.5754603
• Molar Refractivity: 114.6261 cm^3
• Polarizability: 39.29954 Å^3
• Polar Surface Area: 102.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds