methyl (2S)-2-{[5-(2,5-dimethylphenoxymethyl)-1,2-oxazol-3-yl]formamido}-3-methylbutanoate

• ChemBase ID: 629688
• Molecular Formular: C19H24N2O5
• Molecular Mass: 360.40426
• Monoisotopic Mass: 360.16852188
• SMILES: c1(noc(c1)COc1c(ccc(c1)C)C)C(=O)N[C@H](C(=O)OC)C(C)C
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)c1noc(c1)COc1cc(C)ccc1C
• InChI: InChI=1S/C19H24N2O5/c1-11(2)17(19(23)24-5)20-18(22)15-9-14(26-21-15)10-25-16-8-12(3)6-7-13(16)4/h6-9,11,17H,10H2,1-5H3,(H,20,22)/t17-/m0/s1
• InChIKey: MAQNGJWUOKEHGC-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-{[5-(2,5-dimethylphenoxymethyl)-1,2-oxazol-3-yl]formamido}-3-methylbutanoate
• IUPAC Traditional name: methyl (2S)-2-{[5-(2,5-dimethylphenoxymethyl)-1,2-oxazol-3-yl]formamido}-3-methylbutanoate
• Synonyms: methyl N-({5-[(2,5-dimethylphenoxy)methyl]-3-isoxazolyl}carbonyl)-L-valinate

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 90.66 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 1
• Log P: 3.79
• LOG S: -5.33

JChem

• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 12.24121
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3917403
• LogD (pH = 7.4): 3.3917348
• Log P: 3.3917406
• Molar Refractivity: 96.482 cm^3
• Polarizability: 36.66314 Å^3
• Polar Surface Area: 90.66 Å^2