4-phenyl-N-(3,4,5-trimethoxyphenyl)oxane-4-carboxamide

• ChemBase ID: 225454
• Molecular Formular: C21H25NO5
• Molecular Mass: 371.4269
• Monoisotopic Mass: 371.17327291
• SMILES: C(=O)(C1(c2ccccc2)CCOCC1)Nc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(NC(=O)C2(CCOCC2)c2ccccc2)cc(c1OC)OC
• InChI: InChI=1S/C21H25NO5/c1-24-17-13-16(14-18(25-2)19(17)26-3)22-20(23)21(9-11-27-12-10-21)15-7-5-4-6-8-15/h4-8,13-14H,9-12H2,1-3H3,(H,22,23)
• InChIKey: WXFAJZDZVXSZAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-N-(3,4,5-trimethoxyphenyl)oxane-4-carboxamide
• IUPAC Traditional name: 4-phenyl-N-(3,4,5-trimethoxyphenyl)oxane-4-carboxamide

Database IDs

• PubChem SID: 164281364
• PubChem CID: 40033929

CALCULATED PROPERTIES

• Acid pKa: 13.397447
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8487666
• LogD (pH = 7.4): 2.848766
• Log P: 2.8487666
• Molar Refractivity: 103.6573 cm^3
• Polarizability: 39.69301 Å^3
• Polar Surface Area: 66.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds