N-[(3,4-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)oxane-4-carboxamide

• ChemBase ID: 225039
• Molecular Formular: C22H27NO5
• Molecular Mass: 385.45348
• Monoisotopic Mass: 385.18892297
• SMILES: C1(C(=O)NCc2cc(c(cc2)OC)OC)(c2ccc(cc2)OC)CCOCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)C(=O)NCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C22H27NO5/c1-25-18-7-5-17(6-8-18)22(10-12-28-13-11-22)21(24)23-15-16-4-9-19(26-2)20(14-16)27-3/h4-9,14H,10-13,15H2,1-3H3,(H,23,24)
• InChIKey: ARNWJRNZPYBQAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)oxane-4-carboxamide
• IUPAC Traditional name: N-[(3,4-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)oxane-4-carboxamide

Database IDs

• PubChem SID: 164280949
• PubChem CID: 47717930

CALCULATED PROPERTIES

• Acid pKa: 15.041976
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5556712
• LogD (pH = 7.4): 2.5556712
• Log P: 2.5556712
• Molar Refractivity: 106.7115 cm^3
• Polarizability: 41.537884 Å^3
• Polar Surface Area: 66.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds