N-[3-(furan-2-yl)-4-methylpentyl]-2,2-dimethyloxane-4-carboxamide

• ChemBase ID: 196576
• Molecular Formular: C18H29NO3
• Molecular Mass: 307.42776
• Monoisotopic Mass: 307.21474379
• SMILES: c1(occc1)C(C(C)C)CCNC(=O)C1CC(OCC1)(C)C
• Canonical SMILES: CC(C(c1ccco1)CCNC(=O)C1CCOC(C1)(C)C)C
• InChI: InChI=1S/C18H29NO3/c1-13(2)15(16-6-5-10-21-16)7-9-19-17(20)14-8-11-22-18(3,4)12-14/h5-6,10,13-15H,7-9,11-12H2,1-4H3,(H,19,20)
• InChIKey: VLSUZWJTONYQIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(furan-2-yl)-4-methylpentyl]-2,2-dimethyloxane-4-carboxamide
• IUPAC Traditional name: N-[3-(furan-2-yl)-4-methylpentyl]-2,2-dimethyloxane-4-carboxamide

Database IDs

• PubChem SID: 164252486
• PubChem CID: 3784997

CALCULATED PROPERTIES

• Acid pKa: 15.6094265
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.770143
• LogD (pH = 7.4): 2.7701478
• Log P: 2.770148
• Molar Refractivity: 87.305 cm^3
• Polarizability: 34.144867 Å^3
• Polar Surface Area: 51.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds