N-(furan-2-ylmethyl)-4-phenyloxane-4-carboxamide

• ChemBase ID: 220533
• Molecular Formular: C17H19NO3
• Molecular Mass: 285.33766
• Monoisotopic Mass: 285.13649347
• SMILES: C(=O)(C1(c2ccccc2)CCOCC1)NCc1occc1
• Canonical SMILES: O=C(C1(CCOCC1)c1ccccc1)NCc1ccco1
• InChI: InChI=1S/C17H19NO3/c19-16(18-13-15-7-4-10-21-15)17(8-11-20-12-9-17)14-5-2-1-3-6-14/h1-7,10H,8-9,11-13H2,(H,18,19)
• InChIKey: RCPDBFSVEQVRGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-4-phenyloxane-4-carboxamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-4-phenyloxane-4-carboxamide

Database IDs

• PubChem SID: 164276443
• PubChem CID: 756634

CALCULATED PROPERTIES

• Acid pKa: 13.3935585
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0889316
• LogD (pH = 7.4): 2.088931
• Log P: 2.0889316
• Molar Refractivity: 79.7128 cm^3
• Polarizability: 30.844553 Å^3
• Polar Surface Area: 51.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds