methyl (2S)-2-[(3-benzyl-1,2-oxazol-5-yl)formamido]-2-phenylacetate

• ChemBase ID: 520128
• Molecular Formular: C20H18N2O4
• Molecular Mass: 350.36792
• Monoisotopic Mass: 350.12665707
• SMILES: c1(C(=O)N[C@H](C(=O)OC)c2ccccc2)cc(no1)Cc1ccccc1
• Canonical SMILES: COC(=O)[C@H](c1ccccc1)NC(=O)c1onc(c1)Cc1ccccc1
• InChI: InChI=1S/C20H18N2O4/c1-25-20(24)18(15-10-6-3-7-11-15)21-19(23)17-13-16(22-26-17)12-14-8-4-2-5-9-14/h2-11,13,18H,12H2,1H3,(H,21,23)/t18-/m0/s1
• InChIKey: AHUQYMOKIOGUDH-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-[(3-benzyl-1,2-oxazol-5-yl)formamido]-2-phenylacetate
• IUPAC Traditional name: methyl (2S)-2-[(3-benzyl-1,2-oxazol-5-yl)formamido]-2-phenylacetate
• Synonyms: methyl (2S)-{[(3-benzyl-5-isoxazolyl)carbonyl]amino}(phenyl)acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.52429
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8581247
• LogD (pH = 7.4): 2.8580966
• Log P: 2.8581254
• Molar Refractivity: 95.8776 cm^3
• Polarizability: 36.40275 Å^3
• Polar Surface Area: 81.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.15
• LOG S: -5.64
• Polar Surface Area: 81.43 Å^2
• Rotatable Bonds: 6