N-(4-acetamidophenyl)-4-(4-methoxyphenyl)oxane-4-carboxamide

• ChemBase ID: 225105
• Molecular Formular: C21H24N2O4
• Molecular Mass: 368.42626
• Monoisotopic Mass: 368.17360726
• SMILES: C(=O)(C1(c2ccc(cc2)OC)CCOCC1)Nc1ccc(NC(=O)C)cc1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)C(=O)Nc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C21H24N2O4/c1-15(24)22-17-5-7-18(8-6-17)23-20(25)21(11-13-27-14-12-21)16-3-9-19(26-2)10-4-16/h3-10H,11-14H2,1-2H3,(H,22,24)(H,23,25)
• InChIKey: RMFVRCJDVZTAGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-acetamidophenyl)-4-(4-methoxyphenyl)oxane-4-carboxamide
• IUPAC Traditional name: N-(4-acetamidophenyl)-4-(4-methoxyphenyl)oxane-4-carboxamide

Database IDs

• PubChem SID: 164281015
• PubChem CID: 27456223

CALCULATED PROPERTIES

• Acid pKa: 13.7094345
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4018195
• LogD (pH = 7.4): 2.4018192
• Log P: 2.4018195
• Molar Refractivity: 105.5939 cm^3
• Polarizability: 39.529377 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds