N-(2-methylphenyl)-N'-(4-phenylbutyl)propanediamide

• ChemBase ID: 415524
• Molecular Formular: C20H24N2O2
• Molecular Mass: 324.41676
• Monoisotopic Mass: 324.18377802
• SMILES: C(=O)(Nc1c(C)cccc1)CC(=O)NCCCCc1ccccc1
• Canonical SMILES: O=C(CC(=O)Nc1ccccc1C)NCCCCc1ccccc1
• InChI: InChI=1S/C20H24N2O2/c1-16-9-5-6-13-18(16)22-20(24)15-19(23)21-14-8-7-12-17-10-3-2-4-11-17/h2-6,9-11,13H,7-8,12,14-15H2,1H3,(H,21,23)(H,22,24)
• InChIKey: LHMSDNXCWQMBBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methylphenyl)-N'-(4-phenylbutyl)propanediamide
• IUPAC Traditional name: N-(2-methylphenyl)-N'-(4-phenylbutyl)propanediamide
• Synonyms: N-(2-methylphenyl)-N'-(4-phenylbutyl)malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.189431
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.935611
• LogD (pH = 7.4): 3.9356105
• Log P: 3.935611
• Molar Refractivity: 97.5948 cm^3
• Polarizability: 36.912434 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.06
• LOG S: -4.18
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 8