N-(3,5-dimethylphenyl)-N'-[(1S)-2-hydroxy-1-phenylethyl]propanediamide

• ChemBase ID: 598924
• Molecular Formular: C19H22N2O3
• Molecular Mass: 326.38958
• Monoisotopic Mass: 326.16304257
• SMILES: C(=O)(CC(=O)Nc1cc(cc(c1)C)C)N[C@@H](c1ccccc1)CO
• Canonical SMILES: OC[C@H](c1ccccc1)NC(=O)CC(=O)Nc1cc(C)cc(c1)C
• InChI: InChI=1S/C19H22N2O3/c1-13-8-14(2)10-16(9-13)20-18(23)11-19(24)21-17(12-22)15-6-4-3-5-7-15/h3-10,17,22H,11-12H2,1-2H3,(H,20,23)(H,21,24)/t17-/m1/s1
• InChIKey: GHMFCSOMJIJQCS-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,5-dimethylphenyl)-N'-[(1S)-2-hydroxy-1-phenylethyl]propanediamide
• IUPAC Traditional name: N-(3,5-dimethylphenyl)-N'-[(1S)-2-hydroxy-1-phenylethyl]propanediamide
• Synonyms: N-(3,5-dimethylphenyl)-N'-[(1S)-2-hydroxy-1-phenylethyl]malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.924031
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.640899
• LogD (pH = 7.4): 2.6408978
• Log P: 2.640899
• Molar Refractivity: 94.6415 cm^3
• Polarizability: 35.67964 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.42
• LOG S: -3.65
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 6