N-[3-(4-methoxyphenyl)-4-methylpentyl]-2,2-dimethyloxane-4-carboxamide

• ChemBase ID: 195968
• Molecular Formular: C21H33NO3
• Molecular Mass: 347.49162
• Monoisotopic Mass: 347.24604392
• SMILES: C(=O)(C1CC(OCC1)(C)C)NCCC(c1ccc(cc1)OC)C(C)C
• Canonical SMILES: COc1ccc(cc1)C(C(C)C)CCNC(=O)C1CCOC(C1)(C)C
• InChI: InChI=1S/C21H33NO3/c1-15(2)19(16-6-8-18(24-5)9-7-16)10-12-22-20(23)17-11-13-25-21(3,4)14-17/h6-9,15,17,19H,10-14H2,1-5H3,(H,22,23)
• InChIKey: BNSRXZJARXDPQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-methoxyphenyl)-4-methylpentyl]-2,2-dimethyloxane-4-carboxamide
• IUPAC Traditional name: N-[3-(4-methoxyphenyl)-4-methylpentyl]-2,2-dimethyloxane-4-carboxamide

Database IDs

• PubChem SID: 164251878
• PubChem CID: 3731782

CALCULATED PROPERTIES

• Acid pKa: 15.933571
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.630179
• LogD (pH = 7.4): 3.6301837
• Log P: 3.6301837
• Molar Refractivity: 101.3003 cm^3
• Polarizability: 39.798077 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