3-(2,2-dimethyloxan-4-yl)-N-(4-methoxyphenyl)-3-phenylpropanamide

• ChemBase ID: 194148
• Molecular Formular: C23H29NO3
• Molecular Mass: 367.48126
• Monoisotopic Mass: 367.21474379
• SMILES: C(=O)(CC(C1CC(OCC1)(C)C)c1ccccc1)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NC(=O)CC(c1ccccc1)C1CCOC(C1)(C)C
• InChI: InChI=1S/C23H29NO3/c1-23(2)16-18(13-14-27-23)21(17-7-5-4-6-8-17)15-22(25)24-19-9-11-20(26-3)12-10-19/h4-12,18,21H,13-16H2,1-3H3,(H,24,25)
• InChIKey: UFAOAHSTSYHPOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,2-dimethyloxan-4-yl)-N-(4-methoxyphenyl)-3-phenylpropanamide
• IUPAC Traditional name: 3-(2,2-dimethyloxan-4-yl)-N-(4-methoxyphenyl)-3-phenylpropanamide

Database IDs

• PubChem SID: 164250058
• PubChem CID: 4362330

CALCULATED PROPERTIES

• Acid pKa: 14.756149
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.2254357
• LogD (pH = 7.4): 4.2254357
• Log P: 4.2254357
• Molar Refractivity: 109.0116 cm^3
• Polarizability: 42.02025 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds