2-(2,2-dimethyl-4-phenyloxan-4-yl)-N-{[4-(propan-2-yloxy)phenyl]methyl}acetamide

• ChemBase ID: 221044
• Molecular Formular: C25H33NO3
• Molecular Mass: 395.53442
• Monoisotopic Mass: 395.24604392
• SMILES: C1(CC(=O)NCc2ccc(OC(C)C)cc2)(CC(OCC1)(C)C)c1ccccc1
• Canonical SMILES: O=C(CC1(CCOC(C1)(C)C)c1ccccc1)NCc1ccc(cc1)OC(C)C
• InChI: InChI=1S/C25H33NO3/c1-19(2)29-22-12-10-20(11-13-22)17-26-23(27)16-25(21-8-6-5-7-9-21)14-15-28-24(3,4)18-25/h5-13,19H,14-18H2,1-4H3,(H,26,27)
• InChIKey: JJQJNQYWVKIOIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,2-dimethyl-4-phenyloxan-4-yl)-N-{[4-(propan-2-yloxy)phenyl]methyl}acetamide
• IUPAC Traditional name: 2-(2,2-dimethyl-4-phenyloxan-4-yl)-N-[(4-isopropoxyphenyl)methyl]acetamide

Database IDs

• PubChem SID: 164276954
• PubChem CID: 42648722

CALCULATED PROPERTIES

• Acid pKa: 15.725659
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.274182
• LogD (pH = 7.4): 4.274183
• Log P: 4.274183
• Molar Refractivity: 116.5587 cm^3
• Polarizability: 45.717007 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds