3-ethyl-N-[(2S)-1-methoxy-3-phenylpropan-2-yl]-1,2-oxazole-5-carboxamide

• ChemBase ID: 427070
• Molecular Formular: C16H20N2O3
• Molecular Mass: 288.3416
• Monoisotopic Mass: 288.14739251
• SMILES: c1(C(=O)N[C@@H](Cc2ccccc2)COC)onc(c1)CC
• Canonical SMILES: COC[C@@H](NC(=O)c1onc(c1)CC)Cc1ccccc1
• InChI: InChI=1S/C16H20N2O3/c1-3-13-10-15(21-18-13)16(19)17-14(11-20-2)9-12-7-5-4-6-8-12/h4-8,10,14H,3,9,11H2,1-2H3,(H,17,19)/t14-/m0/s1
• InChIKey: IYMFMIIIMNAWRI-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-N-[(2S)-1-methoxy-3-phenylpropan-2-yl]-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: 3-ethyl-N-[(2S)-1-methoxy-3-phenylpropan-2-yl]-1,2-oxazole-5-carboxamide
• Synonyms: N-[(1S)-1-benzyl-2-methoxyethyl]-3-ethylisoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.570111
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1899395
• LogD (pH = 7.4): 2.1899145
• Log P: 2.1899407
• Molar Refractivity: 80.6523 cm^3
• Polarizability: 30.421522 Å^3
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.68
• LOG S: -2.74
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 7