N-(furan-2-ylmethyl)-3-(4-methoxyphenyl)-4-methylpentanamide

• ChemBase ID: 194215
• Molecular Formular: C18H23NO3
• Molecular Mass: 301.38012
• Monoisotopic Mass: 301.1677936
• SMILES: C(CC(=O)NCc1occc1)(c1ccc(cc1)OC)C(C)C
• Canonical SMILES: COc1ccc(cc1)C(C(C)C)CC(=O)NCc1ccco1
• InChI: InChI=1S/C18H23NO3/c1-13(2)17(14-6-8-15(21-3)9-7-14)11-18(20)19-12-16-5-4-10-22-16/h4-10,13,17H,11-12H2,1-3H3,(H,19,20)
• InChIKey: QGVADWWYMLEDGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-3-(4-methoxyphenyl)-4-methylpentanamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-3-(4-methoxyphenyl)-4-methylpentanamide

Database IDs

• PubChem SID: 164250125
• PubChem CID: 3701540

CALCULATED PROPERTIES

• Acid pKa: 13.8731785
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1179512
• LogD (pH = 7.4): 3.1179514
• Log P: 3.1179516
• Molar Refractivity: 85.8504 cm^3
• Polarizability: 33.396954 Å^3
• Polar Surface Area: 51.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds