N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3,6-dimethyl-1-benzofuran-2-carboxamide

• ChemBase ID: 770253
• Molecular Formular: C20H21NO3
• Molecular Mass: 323.38564
• Monoisotopic Mass: 323.15214354
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)N[C@@H](Cc1ccccc1)CO
• Canonical SMILES: OC[C@@H](NC(=O)c1oc2c(c1C)ccc(c2)C)Cc1ccccc1
• InChI: InChI=1S/C20H21NO3/c1-13-8-9-17-14(2)19(24-18(17)10-13)20(23)21-16(12-22)11-15-6-4-3-5-7-15/h3-10,16,22H,11-12H2,1-2H3,(H,21,23)/t16-/m0/s1
• InChIKey: HLSOTGQJTJZLRW-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3,6-dimethyl-1-benzofuran-2-carboxamide
• IUPAC Traditional name: N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3,6-dimethyl-1-benzofuran-2-carboxamide
• Synonyms: N-[(1S)-1-benzyl-2-hydroxyethyl]-3,6-dimethyl-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.821539
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.5363288
• LogD (pH = 7.4): 3.5363288
• Log P: 3.5363288
• Molar Refractivity: 94.1642 cm^3
• Polarizability: 36.81953 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: 3.4
• LOG S: -4.46
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 5