N'-benzyl-N'-(4-hydroxybutyl)-N-(4-methylphenyl)propanediamide

• ChemBase ID: 765472
• Molecular Formular: C21H26N2O3
• Molecular Mass: 354.44274
• Monoisotopic Mass: 354.1943427
• SMILES: C(=O)(CC(=O)Nc1ccc(cc1)C)N(Cc1ccccc1)CCCCO
• Canonical SMILES: OCCCCN(C(=O)CC(=O)Nc1ccc(cc1)C)Cc1ccccc1
• InChI: InChI=1S/C21H26N2O3/c1-17-9-11-19(12-10-17)22-20(25)15-21(26)23(13-5-6-14-24)16-18-7-3-2-4-8-18/h2-4,7-12,24H,5-6,13-16H2,1H3,(H,22,25)
• InChIKey: XANQGAYIVOYKPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-benzyl-N'-(4-hydroxybutyl)-N-(4-methylphenyl)propanediamide
• IUPAC Traditional name: N'-benzyl-N'-(4-hydroxybutyl)-N-(4-methylphenyl)propanediamide
• Synonyms: N-benzyl-N-(4-hydroxybutyl)-N'-(4-methylphenyl)malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.152204
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.868709
• LogD (pH = 7.4): 2.8687084
• Log P: 2.868709
• Molar Refractivity: 104.3368 cm^3
• Polarizability: 39.440277 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.44
• LOG S: -3.87
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 9