N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-4-(2-methylpropoxy)benzamide

• ChemBase ID: 219849
• Molecular Formular: C24H31NO4
• Molecular Mass: 397.50724
• Monoisotopic Mass: 397.22530848
• SMILES: C(=O)(NCC1(c2ccc(cc2)OC)CCOCC1)c1ccc(OCC(C)C)cc1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)CNC(=O)c1ccc(cc1)OCC(C)C
• InChI: InChI=1S/C24H31NO4/c1-18(2)16-29-22-8-4-19(5-9-22)23(26)25-17-24(12-14-28-15-13-24)20-6-10-21(27-3)11-7-20/h4-11,18H,12-17H2,1-3H3,(H,25,26)
• InChIKey: OGQGSWIUMJXUFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-4-(2-methylpropoxy)benzamide
• IUPAC Traditional name: N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-4-(2-methylpropoxy)benzamide

Database IDs

• PubChem SID: 164275759
• PubChem CID: 2958588

CALCULATED PROPERTIES

• Acid pKa: 15.058451
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9101136
• LogD (pH = 7.4): 3.9101145
• Log P: 3.9101145
• Molar Refractivity: 114.4903 cm^3
• Polarizability: 44.32273 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds