N-(2,3-dimethylphenyl)-2-{[4-(furan-2-yl)butan-2-yl]amino}acetamide

• ChemBase ID: 341814
• Molecular Formular: C18H24N2O2
• Molecular Mass: 300.39536
• Monoisotopic Mass: 300.18377802
• SMILES: c1(NC(=O)CNC(CCc2occc2)C)c(c(ccc1)C)C
• Canonical SMILES: CC(CCc1ccco1)NCC(=O)Nc1cccc(c1C)C
• InChI: InChI=1S/C18H24N2O2/c1-13-6-4-8-17(15(13)3)20-18(21)12-19-14(2)9-10-16-7-5-11-22-16/h4-8,11,14,19H,9-10,12H2,1-3H3,(H,20,21)
• InChIKey: SIFQEYCWHYOPDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dimethylphenyl)-2-{[4-(furan-2-yl)butan-2-yl]amino}acetamide
• IUPAC Traditional name: N-(2,3-dimethylphenyl)-2-{[4-(furan-2-yl)butan-2-yl]amino}acetamide
• Synonyms: N-(2,3-dimethylphenyl)-2-{[3-(2-furyl)-1-methylpropyl]amino}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.656385
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.59776384
• LogD (pH = 7.4): 2.1952214
• Log P: 3.5248668
• Molar Refractivity: 90.07 cm^3
• Polarizability: 34.01281 Å^3
• Polar Surface Area: 54.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.85
• LOG S: -3.83
• Polar Surface Area: 54.27 Å^2
• Rotatable Bonds: 7