3-(3,5-dimethylphenyl)-N-[(1R)-2-hydroxy-1-phenylethyl]propanamide

• ChemBase ID: 432834
• Molecular Formular: C19H23NO2
• Molecular Mass: 297.39142
• Monoisotopic Mass: 297.17287898
• SMILES: N(C(=O)CCc1cc(cc(c1)C)C)[C@H](c1ccccc1)CO
• Canonical SMILES: OC[C@@H](c1ccccc1)NC(=O)CCc1cc(C)cc(c1)C
• InChI: InChI=1S/C19H23NO2/c1-14-10-15(2)12-16(11-14)8-9-19(22)20-18(13-21)17-6-4-3-5-7-17/h3-7,10-12,18,21H,8-9,13H2,1-2H3,(H,20,22)/t18-/m0/s1
• InChIKey: ANSSBFVYCQLBDF-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dimethylphenyl)-N-[(1R)-2-hydroxy-1-phenylethyl]propanamide
• IUPAC Traditional name: 3-(3,5-dimethylphenyl)-N-[(1R)-2-hydroxy-1-phenylethyl]propanamide
• Synonyms: 3-(3,5-dimethylphenyl)-N-[(1R)-2-hydroxy-1-phenylethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.842087
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.5932772
• LogD (pH = 7.4): 3.593277
• Log P: 3.5932772
• Molar Refractivity: 89.343 cm^3
• Polarizability: 34.4959 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.38
• LOG S: -4.25
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 6