methyl (2S)-2-{[3-(2H-1,3-benzodioxol-5-ylmethyl)-1,2-oxazol-5-yl]formamido}-2-phenylacetate

• ChemBase ID: 511444
• Molecular Formular: C21H18N2O6
• Molecular Mass: 394.37742
• Monoisotopic Mass: 394.11648631
• SMILES: c1(C(=O)N[C@H](C(=O)OC)c2ccccc2)cc(no1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: COC(=O)[C@H](c1ccccc1)NC(=O)c1onc(c1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H18N2O6/c1-26-21(25)19(14-5-3-2-4-6-14)22-20(24)18-11-15(23-29-18)9-13-7-8-16-17(10-13)28-12-27-16/h2-8,10-11,19H,9,12H2,1H3,(H,22,24)/t19-/m0/s1
• InChIKey: IJHMIGBEUPTMEW-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.524188
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4813583
• LogD (pH = 7.4): 2.48133
• Log P: 2.481359
• Molar Refractivity: 101.6445 cm^3
• Polarizability: 38.929073 Å^3
• Polar Surface Area: 99.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.72
• LOG S: -5.01
• Polar Surface Area: 99.89 Å^2
• Rotatable Bonds: 6