4-(3,4-dimethoxyphenyl)-N-(2-methoxyphenyl)oxane-4-carboxamide

• ChemBase ID: 221413
• Molecular Formular: C21H25NO5
• Molecular Mass: 371.4269
• Monoisotopic Mass: 371.17327291
• SMILES: C(=O)(C1(c2cc(c(cc2)OC)OC)CCOCC1)Nc1c(OC)cccc1
• Canonical SMILES: COc1cc(ccc1OC)C1(CCOCC1)C(=O)Nc1ccccc1OC
• InChI: InChI=1S/C21H25NO5/c1-24-17-7-5-4-6-16(17)22-20(23)21(10-12-27-13-11-21)15-8-9-18(25-2)19(14-15)26-3/h4-9,14H,10-13H2,1-3H3,(H,22,23)
• InChIKey: IILOGQADCUHVKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277323
• PubChem CID: 1160538

CALCULATED PROPERTIES

• Acid pKa: 12.12687
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8487663
• LogD (pH = 7.4): 2.8487587
• Log P: 2.8487666
• Molar Refractivity: 103.6573 cm^3
• Polarizability: 39.692013 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