N-(1,3-dihydro-2-benzofuran-5-yl)-4-{[methyl(propyl)amino]methyl}benzamide

• ChemBase ID: 500493
• Molecular Formular: C20H24N2O2
• Molecular Mass: 324.41676
• Monoisotopic Mass: 324.18377802
• SMILES: C(=O)(Nc1cc2c(cc1)COC2)c1ccc(CN(CCC)C)cc1
• Canonical SMILES: CCCN(Cc1ccc(cc1)C(=O)Nc1ccc2c(c1)COC2)C
• InChI: InChI=1S/C20H24N2O2/c1-3-10-22(2)12-15-4-6-16(7-5-15)20(23)21-19-9-8-17-13-24-14-18(17)11-19/h4-9,11H,3,10,12-14H2,1-2H3,(H,21,23)
• InChIKey: RWOVMIOEAPFDPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-dihydro-2-benzofuran-5-yl)-4-{[methyl(propyl)amino]methyl}benzamide
• IUPAC Traditional name: N-(1,3-dihydro-2-benzofuran-5-yl)-4-{[methyl(propyl)amino]methyl}benzamide
• Synonyms: N-(1,3-dihydro-2-benzofuran-5-yl)-4-{[methyl(propyl)amino]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.870711
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.26471105
• LogD (pH = 7.4): 1.808543
• Log P: 3.5128617
• Molar Refractivity: 99.5285 cm^3
• Polarizability: 37.310345 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.03
• LOG S: -4.15
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6