N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-propanamidobenzamide

• ChemBase ID: 852625
• Molecular Formular: C19H22N2O3
• Molecular Mass: 326.38958
• Monoisotopic Mass: 326.16304257
• SMILES: C(=O)(N[C@H](Cc1ccccc1)CO)c1cc(NC(=O)CC)ccc1
• Canonical SMILES: OC[C@H](NC(=O)c1cccc(c1)NC(=O)CC)Cc1ccccc1
• InChI: InChI=1S/C19H22N2O3/c1-2-18(23)20-16-10-6-9-15(12-16)19(24)21-17(13-22)11-14-7-4-3-5-8-14/h3-10,12,17,22H,2,11,13H2,1H3,(H,20,23)(H,21,24)/t17-/m1/s1
• InChIKey: PIXCGKYWMOLERO-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-propanamidobenzamide
• IUPAC Traditional name: N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-propanamidobenzamide
• Synonyms: N-[(1R)-1-benzyl-2-hydroxyethyl]-3-(propionylamino)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.769214
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.3686078
• LogD (pH = 7.4): 2.3686075
• Log P: 2.3686078
• Molar Refractivity: 94.8531 cm^3
• Polarizability: 35.61717 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.02
• LOG S: -3.3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 7