N-[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]-4-methoxybenzamide

• ChemBase ID: 195326
• Molecular Formular: C24H31NO3
• Molecular Mass: 381.50784
• Monoisotopic Mass: 381.23039386
• SMILES: C(=O)(c1ccc(cc1)OC)NCCC(C1CC(OCC1)(C)C)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)C(=O)NCCC(c1ccccc1)C1CCOC(C1)(C)C
• InChI: InChI=1S/C24H31NO3/c1-24(2)17-20(14-16-28-24)22(18-7-5-4-6-8-18)13-15-25-23(26)19-9-11-21(27-3)12-10-19/h4-12,20,22H,13-17H2,1-3H3,(H,25,26)
• InChIKey: OVEJXWIQAFPTFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]-4-methoxybenzamide
• IUPAC Traditional name: N-[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]-4-methoxybenzamide

Database IDs

• PubChem SID: 164251236
• PubChem CID: 3718402

CALCULATED PROPERTIES

• Acid pKa: 15.07783
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.2408357
• LogD (pH = 7.4): 4.240836
• Log P: 4.240836
• Molar Refractivity: 112.7694 cm^3
• Polarizability: 43.654892 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