5-methoxy-N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-1-methyl-4-oxo-1,4-dihydropyridine-2-carboxamide

• ChemBase ID: 226746
• Molecular Formular: C21H26N2O5
• Molecular Mass: 386.44154
• Monoisotopic Mass: 386.18417194
• SMILES: c1(cc(=O)c(cn1C)OC)C(=O)NCC1(c2ccc(cc2)OC)CCOCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)CNC(=O)c1cc(=O)c(cn1C)OC
• InChI: InChI=1S/C21H26N2O5/c1-23-13-19(27-3)18(24)12-17(23)20(25)22-14-21(8-10-28-11-9-21)15-4-6-16(26-2)7-5-15/h4-7,12-13H,8-11,14H2,1-3H3,(H,22,25)
• InChIKey: YMVBRYYTYZMYHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-1-methyl-4-oxo-1,4-dihydropyridine-2-carboxamide
• IUPAC Traditional name: 5-methoxy-N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-1-methyl-4-oxopyridine-2-carboxamide

Database IDs

• PubChem SID: 164282656
• PubChem CID: 71753899

CALCULATED PROPERTIES

• Acid pKa: 15.116022
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3430113
• LogD (pH = 7.4): 1.3430821
• Log P: 1.343083
• Molar Refractivity: 107.9037 cm^3
• Polarizability: 40.51147 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds