N-methyl-N-{[2-(2-methylpropoxy)phenyl]methyl}furan-3-carboxamide

• ChemBase ID: 658185
• Molecular Formular: C17H21NO3
• Molecular Mass: 287.35354
• Monoisotopic Mass: 287.15214354
• SMILES: c1(C(=O)N(Cc2c(OCC(C)C)cccc2)C)cocc1
• Canonical SMILES: CC(COc1ccccc1CN(C(=O)c1cocc1)C)C
• InChI: InChI=1S/C17H21NO3/c1-13(2)11-21-16-7-5-4-6-14(16)10-18(3)17(19)15-8-9-20-12-15/h4-9,12-13H,10-11H2,1-3H3
• InChIKey: YTFFGBMFTABZPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{[2-(2-methylpropoxy)phenyl]methyl}furan-3-carboxamide
• IUPAC Traditional name: N-methyl-N-{[2-(2-methylpropoxy)phenyl]methyl}furan-3-carboxamide
• Synonyms: N-(2-isobutoxybenzyl)-N-methyl-3-furamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2225888
• LogD (pH = 7.4): 3.2225888
• Log P: 3.2225888
• Molar Refractivity: 82.2632 cm^3
• Polarizability: 31.344244 Å^3
• Polar Surface Area: 42.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.35
• LOG S: -4.15
• Polar Surface Area: 42.68 Å^2
• Rotatable Bonds: 6