methyl (2S,3S)-2-{[5-(2-chloro-4-methoxyphenoxymethyl)-1,2-oxazol-3-yl]formamido}-3-methylpentanoate

• ChemBase ID: 378353
• Molecular Formular: C19H23ClN2O6
• Molecular Mass: 410.84872
• Monoisotopic Mass: 410.12446415
• SMILES: c1(noc(c1)COc1c(cc(cc1)OC)Cl)C(=O)N[C@H](C(=O)OC)[C@H](CC)C
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)OC)NC(=O)c1noc(c1)COc1ccc(cc1Cl)OC)C
• InChI: InChI=1S/C19H23ClN2O6/c1-5-11(2)17(19(24)26-4)21-18(23)15-9-13(28-22-15)10-27-16-7-6-12(25-3)8-14(16)20/h6-9,11,17H,5,10H2,1-4H3,(H,21,23)/t11-,17-/m0/s1
• InChIKey: GJQQNMBIKYMENZ-GTNSWQLSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,3S)-2-{[5-(2-chloro-4-methoxyphenoxymethyl)-1,2-oxazol-3-yl]formamido}-3-methylpentanoate
• IUPAC Traditional name: methyl (2S,3S)-2-{[5-(2-chloro-4-methoxyphenoxymethyl)-1,2-oxazol-3-yl]formamido}-3-methylpentanoate
• Synonyms: methyl N-({5-[(2-chloro-4-methoxyphenoxy)methyl]-3-isoxazolyl}carbonyl)-L-isoleucinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.2410965
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2558398
• LogD (pH = 7.4): 3.2558343
• Log P: 3.2558398
• Molar Refractivity: 102.2686 cm^3
• Polarizability: 39.477646 Å^3
• Polar Surface Area: 99.89 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.96
• LOG S: -5.31
• Polar Surface Area: 99.89 Å^2
• Rotatable Bonds: 7