N-(2,2-dimethyloxan-4-yl)-3-(2-methoxyphenyl)-3-[4-(propan-2-yloxy)phenyl]propanamide

• ChemBase ID: 192190
• Molecular Formular: C26H35NO4
• Molecular Mass: 425.5604
• Monoisotopic Mass: 425.25660861
• SMILES: C(c1c(OC)cccc1)(CC(=O)NC1CC(OCC1)(C)C)c1ccc(OC(C)C)cc1
• Canonical SMILES: COc1ccccc1C(c1ccc(cc1)OC(C)C)CC(=O)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C26H35NO4/c1-18(2)31-21-12-10-19(11-13-21)23(22-8-6-7-9-24(22)29-5)16-25(28)27-20-14-15-30-26(3,4)17-20/h6-13,18,20,23H,14-17H2,1-5H3,(H,27,28)
• InChIKey: BWVVFDXHZUGULT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2-dimethyloxan-4-yl)-3-(2-methoxyphenyl)-3-[4-(propan-2-yloxy)phenyl]propanamide
• IUPAC Traditional name: N-(2,2-dimethyloxan-4-yl)-3-(4-isopropoxyphenyl)-3-(2-methoxyphenyl)propanamide

Database IDs

• PubChem SID: 164248100
• PubChem CID: 2946615

CALCULATED PROPERTIES

• Acid pKa: 15.392129
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.0094967
• LogD (pH = 7.4): 4.0094976
• Log P: 4.0094976
• Molar Refractivity: 122.9554 cm^3
• Polarizability: 48.225258 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds