N-(2,2-dimethyloxan-4-yl)-N-(3-hydroxypropyl)furan-2-carboxamide

• ChemBase ID: 185497
• Molecular Formular: C15H23NO4
• Molecular Mass: 281.34742
• Monoisotopic Mass: 281.16270822
• SMILES: C(=O)(N(C1CC(OCC1)(C)C)CCCO)c1occc1
• Canonical SMILES: OCCCN(C(=O)c1ccco1)C1CCOC(C1)(C)C
• InChI: InChI=1S/C15H23NO4/c1-15(2)11-12(6-10-20-15)16(7-4-8-17)14(18)13-5-3-9-19-13/h3,5,9,12,17H,4,6-8,10-11H2,1-2H3
• InChIKey: DPLAMWCEEMAKEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2-dimethyloxan-4-yl)-N-(3-hydroxypropyl)furan-2-carboxamide
• IUPAC Traditional name: N-(2,2-dimethyloxan-4-yl)-N-(3-hydroxypropyl)furan-2-carboxamide

Database IDs

• PubChem SID: 164241407
• PubChem CID: 3129818

CALCULATED PROPERTIES

• Acid pKa: 15.932488
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.35968038
• LogD (pH = 7.4): 0.3596804
• Log P: 0.3596804
• Molar Refractivity: 76.0109 cm^3
• Polarizability: 29.07335 Å^3
• Polar Surface Area: 62.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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