N-(furan-2-ylmethyl)-2-[4-(4-methylphenyl)-2-(propan-2-yl)oxan-4-yl]acetamide

• ChemBase ID: 193974
• Molecular Formular: C22H29NO3
• Molecular Mass: 355.47056
• Monoisotopic Mass: 355.21474379
• SMILES: C1(CC(OCC1)C(C)C)(CC(=O)NCc1occc1)c1ccc(cc1)C
• Canonical SMILES: O=C(CC1(CCOC(C1)C(C)C)c1ccc(cc1)C)NCc1ccco1
• InChI: InChI=1S/C22H29NO3/c1-16(2)20-13-22(10-12-26-20,18-8-6-17(3)7-9-18)14-21(24)23-15-19-5-4-11-25-19/h4-9,11,16,20H,10,12-15H2,1-3H3,(H,23,24)
• InChIKey: GKUGLSVBBRHENY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-2-[4-(4-methylphenyl)-2-(propan-2-yl)oxan-4-yl]acetamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-2-[2-isopropyl-4-(4-methylphenyl)oxan-4-yl]acetamide

Database IDs

• PubChem SID: 164249884
• PubChem CID: 3770763

CALCULATED PROPERTIES

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.132715
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8390567
• LogD (pH = 7.4): 3.8390574
• Log P: 3.8390574
• Molar Refractivity: 102.7176 cm^3
• Polarizability: 39.974663 Å^3
• Polar Surface Area: 51.47 Å^2

PROPERTIES

Product Information

• Description: 2 Stereoisomers
• Classification: Derivatives & analogs of Natural Compounds