4-(3,4-dimethoxyphenyl)-N-(4-phenylbutan-2-yl)oxane-4-carboxamide

• ChemBase ID: 221692
• Molecular Formular: C24H31NO4
• Molecular Mass: 397.50724
• Monoisotopic Mass: 397.22530848
• SMILES: C(=O)(C1(c2cc(c(cc2)OC)OC)CCOCC1)NC(CCc1ccccc1)C
• Canonical SMILES: COc1cc(ccc1OC)C1(CCOCC1)C(=O)NC(CCc1ccccc1)C
• InChI: InChI=1S/C24H31NO4/c1-18(9-10-19-7-5-4-6-8-19)25-23(26)24(13-15-29-16-14-24)20-11-12-21(27-2)22(17-20)28-3/h4-8,11-12,17-18H,9-10,13-16H2,1-3H3,(H,25,26)
• InChIKey: OEJXXJQMKRMWLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,4-dimethoxyphenyl)-N-(4-phenylbutan-2-yl)oxane-4-carboxamide
• IUPAC Traditional name: 4-(3,4-dimethoxyphenyl)-N-(4-phenylbutan-2-yl)oxane-4-carboxamide

Database IDs

• PubChem SID: 164277602
• PubChem CID: 42648874

CALCULATED PROPERTIES

• Acid pKa: 15.39643
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.863147
• LogD (pH = 7.4): 3.8631473
• Log P: 3.8631473
• Molar Refractivity: 114.0231 cm^3
• Polarizability: 44.54223 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