methyl (2S)-2-{[2-(1H-1,3-benzodiazol-1-ylmethyl)-1,3-oxazol-4-yl]formamido}-2-phenylacetate

• ChemBase ID: 509670
• Molecular Formular: C21H18N4O4
• Molecular Mass: 390.39202
• Monoisotopic Mass: 390.13280508
• SMILES: c1(nc(oc1)Cn1cnc2c1cccc2)C(=O)N[C@H](C(=O)OC)c1ccccc1
• Canonical SMILES: COC(=O)[C@H](c1ccccc1)NC(=O)c1coc(n1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C21H18N4O4/c1-28-21(27)19(14-7-3-2-4-8-14)24-20(26)16-12-29-18(23-16)11-25-13-22-15-9-5-6-10-17(15)25/h2-10,12-13,19H,11H2,1H3,(H,24,26)/t19-/m0/s1
• InChIKey: KNZZOHBCPXVBQI-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-{[2-(1H-1,3-benzodiazol-1-ylmethyl)-1,3-oxazol-4-yl]formamido}-2-phenylacetate
• IUPAC Traditional name: methyl (2S)-2-{[2-(1,3-benzodiazol-1-ylmethyl)-1,3-oxazol-4-yl]formamido}-2-phenylacetate
• Synonyms: methyl (2S)-({[2-(1H-benzimidazol-1-ylmethyl)-1,3-oxazol-4-yl]carbonyl}amino)(phenyl)acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.410058
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9655668
• LogD (pH = 7.4): 2.2377007
• Log P: 2.2431846
• Molar Refractivity: 103.3289 cm^3
• Polarizability: 40.709774 Å^3
• Polar Surface Area: 99.25 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: 2.51
• LOG S: -4.96
• Polar Surface Area: 99.25 Å^2
• Rotatable Bonds: 6