N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-benzofuran-3-carboxamide

• ChemBase ID: 745145
• Molecular Formular: C18H17NO3
• Molecular Mass: 295.33248
• Monoisotopic Mass: 295.12084341
• SMILES: c1(C(=O)N[C@@H](Cc2ccccc2)CO)coc2c1cccc2
• Canonical SMILES: OC[C@@H](NC(=O)c1coc2c1cccc2)Cc1ccccc1
• InChI: InChI=1S/C18H17NO3/c20-11-14(10-13-6-2-1-3-7-13)19-18(21)16-12-22-17-9-5-4-8-15(16)17/h1-9,12,14,20H,10-11H2,(H,19,21)/t14-/m0/s1
• InChIKey: QWTPKJPJPIVPEG-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-benzofuran-3-carboxamide
• IUPAC Traditional name: N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-benzofuran-3-carboxamide
• Synonyms: N-[(1S)-1-benzyl-2-hydroxyethyl]-1-benzofuran-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.5909605
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.589485
• LogD (pH = 7.4): 2.589485
• Log P: 2.589485
• Molar Refractivity: 84.2043 cm^3
• Polarizability: 33.28814 Å^3
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.8
• LOG S: -3.75
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 5