N-(2-methylphenyl)-N'-[(1R)-1-phenylethyl]propanediamide

• ChemBase ID: 542577
• Molecular Formular: C18H20N2O2
• Molecular Mass: 296.3636
• Monoisotopic Mass: 296.15247789
• SMILES: C(=O)(CC(=O)N[C@@H](c1ccccc1)C)Nc1c(C)cccc1
• Canonical SMILES: O=C(N[C@@H](c1ccccc1)C)CC(=O)Nc1ccccc1C
• InChI: InChI=1S/C18H20N2O2/c1-13-8-6-7-11-16(13)20-18(22)12-17(21)19-14(2)15-9-4-3-5-10-15/h3-11,14H,12H2,1-2H3,(H,19,21)(H,20,22)/t14-/m1/s1
• InChIKey: PJLMYFURWSDRBA-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methylphenyl)-N'-[(1R)-1-phenylethyl]propanediamide
• IUPAC Traditional name: N-(2-methylphenyl)-N'-[(1R)-1-phenylethyl]propanediamide
• Synonyms: N-(2-methylphenyl)-N'-[(1R)-1-phenylethyl]malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.167761
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.1743877
• LogD (pH = 7.4): 3.174387
• Log P: 3.1743877
• Molar Refractivity: 88.0566 cm^3
• Polarizability: 33.29907 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.25
• LOG S: -3.28
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 5