3-{[(furan-3-ylmethyl)(methyl)amino]methyl}-N-[2-(hydroxymethyl)-6-methylphenyl]benzamide

• ChemBase ID: 381697
• Molecular Formular: C22H24N2O3
• Molecular Mass: 364.43756
• Monoisotopic Mass: 364.17869264
• SMILES: N(C(=O)c1cc(CN(Cc2cocc2)C)ccc1)c1c(CO)cccc1C
• Canonical SMILES: OCc1cccc(c1NC(=O)c1cccc(c1)CN(Cc1ccoc1)C)C
• InChI: InChI=1S/C22H24N2O3/c1-16-5-3-8-20(14-25)21(16)23-22(26)19-7-4-6-17(11-19)12-24(2)13-18-9-10-27-15-18/h3-11,15,25H,12-14H2,1-2H3,(H,23,26)
• InChIKey: XZUUKNSHDLADDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(furan-3-ylmethyl)(methyl)amino]methyl}-N-[2-(hydroxymethyl)-6-methylphenyl]benzamide
• IUPAC Traditional name: 3-{[(furan-3-ylmethyl)(methyl)amino]methyl}-N-[2-(hydroxymethyl)-6-methylphenyl]benzamide
• Synonyms: 3-{[(3-furylmethyl)(methyl)amino]methyl}-N-[2-(hydroxymethyl)-6-methylphenyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.824634
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7521725
• LogD (pH = 7.4): 3.3314776
• Log P: 3.6173177
• Molar Refractivity: 109.1173 cm^3
• Polarizability: 40.658276 Å^3
• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.59
• LOG S: -3.21
• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 7