N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{2-[2,2-dimethyl-4-(propan-2-yl)oxan-4-yl]ethyl}furan-2-carboxamide

• ChemBase ID: 198458
• Molecular Formular: C25H33NO5
• Molecular Mass: 427.53322
• Monoisotopic Mass: 427.23587316
• SMILES: C(=O)(N(Cc1cc2c(OCO2)cc1)CCC1(CC(OCC1)(C)C)C(C)C)c1occc1
• Canonical SMILES: O=C(c1ccco1)N(Cc1ccc2c(c1)OCO2)CCC1(CCOC(C1)(C)C)C(C)C
• InChI: InChI=1S/C25H33NO5/c1-18(2)25(10-13-31-24(3,4)16-25)9-11-26(23(27)21-6-5-12-28-21)15-19-7-8-20-22(14-19)30-17-29-20/h5-8,12,14,18H,9-11,13,15-17H2,1-4H3
• InChIKey: QCSPUPYGJQOHOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{2-[2,2-dimethyl-4-(propan-2-yl)oxan-4-yl]ethyl}furan-2-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-[2-(4-isopropyl-2,2-dimethyloxan-4-yl)ethyl]furan-2-carboxamide

Database IDs

• PubChem SID: 164254368
• PubChem CID: 4364811

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.1963797
• LogD (pH = 7.4): 4.1963797
• Log P: 4.1963797
• Molar Refractivity: 118.3534 cm^3
• Polarizability: 46.001106 Å^3
• Polar Surface Area: 61.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 2-3 Diastereomers
• Classification: Derivatives & analogs of Natural Compounds