N'-[(3-methylphenyl)methyl]-N'-(propan-2-yl)pentanediamide

• ChemBase ID: 333539
• Molecular Formular: C16H24N2O2
• Molecular Mass: 276.37396
• Monoisotopic Mass: 276.18377802
• SMILES: N(C(=O)CCCC(=O)N)(Cc1cc(ccc1)C)C(C)C
• Canonical SMILES: NC(=O)CCCC(=O)N(C(C)C)Cc1cccc(c1)C
• InChI: InChI=1S/C16H24N2O2/c1-12(2)18(16(20)9-5-8-15(17)19)11-14-7-4-6-13(3)10-14/h4,6-7,10,12H,5,8-9,11H2,1-3H3,(H2,17,19)
• InChIKey: HLZLVBJLRFRGCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-[(3-methylphenyl)methyl]-N'-(propan-2-yl)pentanediamide
• IUPAC Traditional name: N'-isopropyl-N'-[(3-methylphenyl)methyl]pentanediamide
• Synonyms: N-isopropyl-N-(3-methylbenzyl)pentanediamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.474775
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8908299
• LogD (pH = 7.4): 1.89083
• Log P: 1.89083
• Molar Refractivity: 80.397 cm^3
• Polarizability: 31.07867 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.02
• LOG S: -2.94
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 7