N-(4-hydroxybutyl)-4-{[(4-methylphenyl)amino]methyl}benzamide

• ChemBase ID: 642561
• Molecular Formular: C19H24N2O2
• Molecular Mass: 312.40606
• Monoisotopic Mass: 312.18377802
• SMILES: C(=O)(c1ccc(CNc2ccc(cc2)C)cc1)NCCCCO
• Canonical SMILES: OCCCCNC(=O)c1ccc(cc1)CNc1ccc(cc1)C
• InChI: InChI=1S/C19H24N2O2/c1-15-4-10-18(11-5-15)21-14-16-6-8-17(9-7-16)19(23)20-12-2-3-13-22/h4-11,21-22H,2-3,12-14H2,1H3,(H,20,23)
• InChIKey: OVEYFVCOHUWPPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-hydroxybutyl)-4-{[(4-methylphenyl)amino]methyl}benzamide
• IUPAC Traditional name: N-(4-hydroxybutyl)-4-{[(4-methylphenyl)amino]methyl}benzamide
• Synonyms: N-(4-hydroxybutyl)-4-{[(4-methylphenyl)amino]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.89807
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.6156683
• LogD (pH = 7.4): 2.6450672
• Log P: 2.6454551
• Molar Refractivity: 95.683 cm^3
• Polarizability: 35.484043 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 1.91
• LOG S: -3.11
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 8