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

• ChemBase ID: 220644
• Molecular Formular: C20H30N2O5
• Molecular Mass: 378.4626
• Monoisotopic Mass: 378.21547207
• SMILES: c12C(=O)CC(Oc1cc(cc2O)OCC(=O)NCC(CN(C)C)(C)C)(C)C
• Canonical SMILES: O=C(NCC(CN(C)C)(C)C)COc1cc(O)c2c(c1)OC(CC2=O)(C)C
• InChI: InChI=1S/C20H30N2O5/c1-19(2,12-22(5)6)11-21-17(25)10-26-13-7-14(23)18-15(24)9-20(3,4)27-16(18)8-13/h7-8,23H,9-12H2,1-6H3,(H,21,25)
• InChIKey: KFYAFMMVKYEQAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276554
• PubChem CID: 42506655

CALCULATED PROPERTIES

• Acid pKa: 9.98271
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.1865312
• LogD (pH = 7.4): 0.23353764
• Log P: 1.7035868
• Molar Refractivity: 103.0127 cm^3
• Polarizability: 40.150692 Å^3
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds