N-{2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl}-N-(furan-2-ylmethyl)propanamide

• ChemBase ID: 203733
• Molecular Formular: C22H37NO3
• Molecular Mass: 363.53408
• Monoisotopic Mass: 363.27734405
• SMILES: N(C(=O)CC)(Cc1occc1)CCC1(CC(OCC1)(C)C)CCC(C)C
• Canonical SMILES: CCC(=O)N(Cc1ccco1)CCC1(CCOC(C1)(C)C)CCC(C)C
• InChI: InChI=1S/C22H37NO3/c1-6-20(24)23(16-19-8-7-14-25-19)13-11-22(10-9-18(2)3)12-15-26-21(4,5)17-22/h7-8,14,18H,6,9-13,15-17H2,1-5H3
• InChIKey: JBHCGQIMUASSDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl}-N-(furan-2-ylmethyl)propanamide
• IUPAC Traditional name: N-{2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl}-N-(furan-2-ylmethyl)propanamide

Database IDs

• PubChem SID: 164259643
• PubChem CID: 4317513

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.308645
• LogD (pH = 7.4): 4.3086452
• Log P: 4.3086452
• Molar Refractivity: 105.7449 cm^3
• Polarizability: 41.50804 Å^3
• Polar Surface Area: 42.68 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds