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

• ChemBase ID: 201206
• Molecular Formular: C24H31NO3
• Molecular Mass: 381.50784
• Monoisotopic Mass: 381.23039386
• SMILES: C(=O)(Nc1ccc(cc1)OC)CC(C1CC(OCC1)(C)C)Cc1ccccc1
• Canonical SMILES: COc1ccc(cc1)NC(=O)CC(C1CCOC(C1)(C)C)Cc1ccccc1
• InChI: InChI=1S/C24H31NO3/c1-24(2)17-19(13-14-28-24)20(15-18-7-5-4-6-8-18)16-23(26)25-21-9-11-22(27-3)12-10-21/h4-12,19-20H,13-17H2,1-3H3,(H,25,26)
• InChIKey: RTMADNHZXYVOOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257116
• PubChem CID: 2939023

CALCULATED PROPERTIES

• Acid pKa: 14.773808
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.6700044
• LogD (pH = 7.4): 4.6700044
• Log P: 4.6700044
• Molar Refractivity: 113.6126 cm^3
• Polarizability: 43.864822 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