N-(2,2-dimethyloxan-4-yl)-2-[4-(8-methoxy-2-oxo-2H-chromen-3-yl)phenoxy]acetamide

• ChemBase ID: 225460
• Molecular Formular: C25H27NO6
• Molecular Mass: 437.48498
• Monoisotopic Mass: 437.18383759
• SMILES: c1(=O)c(cc2c(o1)c(OC)ccc2)c1ccc(OCC(=O)NC2CC(OCC2)(C)C)cc1
• Canonical SMILES: COc1cccc2c1oc(=O)c(c2)c1ccc(cc1)OCC(=O)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C25H27NO6/c1-25(2)14-18(11-12-31-25)26-22(27)15-30-19-9-7-16(8-10-19)20-13-17-5-4-6-21(29-3)23(17)32-24(20)28/h4-10,13,18H,11-12,14-15H2,1-3H3,(H,26,27)
• InChIKey: KVWLMVRJIDCWEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2-dimethyloxan-4-yl)-2-[4-(8-methoxy-2-oxo-2H-chromen-3-yl)phenoxy]acetamide
• IUPAC Traditional name: N-(2,2-dimethyloxan-4-yl)-2-[4-(8-methoxy-2-oxochromen-3-yl)phenoxy]acetamide

Database IDs

• PubChem SID: 164281370
• PubChem CID: 56763657

CALCULATED PROPERTIES

• Acid pKa: 14.685133
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6891594
• LogD (pH = 7.4): 2.6891594
• Log P: 2.6891594
• Molar Refractivity: 119.2631 cm^3
• Polarizability: 46.309887 Å^3
• Polar Surface Area: 83.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds