N-[(3S,4R)-4-ethoxyoxolan-3-yl]-5-phenyl-1,2-oxazole-3-carboxamide

• ChemBase ID: 558328
• Molecular Formular: C16H18N2O4
• Molecular Mass: 302.32512
• Monoisotopic Mass: 302.12665707
• SMILES: c1(noc(c1)c1ccccc1)C(=O)N[C@@H]1[C@H](COC1)OCC
• Canonical SMILES: CCO[C@H]1COC[C@@H]1NC(=O)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C16H18N2O4/c1-2-21-15-10-20-9-13(15)17-16(19)12-8-14(22-18-12)11-6-4-3-5-7-11/h3-8,13,15H,2,9-10H2,1H3,(H,17,19)/t13-,15-/m0/s1
• InChIKey: LBCRLIZGXGUREM-ZFWWWQNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-5-phenyl-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-5-phenyl-1,2-oxazole-3-carboxamide
• Synonyms: N-[(3S*,4R*)-4-ethoxytetrahydro-3-furanyl]-5-phenyl-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.80395
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5760505
• LogD (pH = 7.4): 1.576049
• Log P: 1.5760505
• Molar Refractivity: 80.3238 cm^3
• Polarizability: 31.823456 Å^3
• Polar Surface Area: 73.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.59
• LOG S: -1.91
• Polar Surface Area: 73.59 Å^2
• Rotatable Bonds: 5