methyl (2R)-2-{[2-(2-phenylethyl)-1,3-benzoxazol-5-yl]formamido}propanoate

• ChemBase ID: 646687
• Molecular Formular: C20H20N2O4
• Molecular Mass: 352.3838
• Monoisotopic Mass: 352.14230713
• SMILES: n1c(oc2c1cc(C(=O)N[C@@H](C(=O)OC)C)cc2)CCc1ccccc1
• Canonical SMILES: COC(=O)[C@H](NC(=O)c1ccc2c(c1)nc(o2)CCc1ccccc1)C
• InChI: InChI=1S/C20H20N2O4/c1-13(20(24)25-2)21-19(23)15-9-10-17-16(12-15)22-18(26-17)11-8-14-6-4-3-5-7-14/h3-7,9-10,12-13H,8,11H2,1-2H3,(H,21,23)/t13-/m1/s1
• InChIKey: OBCJZVOHGUNFFH-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-2-{[2-(2-phenylethyl)-1,3-benzoxazol-5-yl]formamido}propanoate
• IUPAC Traditional name: methyl (2R)-2-{[2-(2-phenylethyl)-1,3-benzoxazol-5-yl]formamido}propanoate
• Synonyms: methyl N-{[2-(2-phenylethyl)-1,3-benzoxazol-5-yl]carbonyl}-D-alaninate

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -5.53
• Polar Surface Area: 81.43 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: 3.44

JChem

• Molar Refractivity: 95.8094 cm^3
• Polarizability: 37.912376 Å^3
• Polar Surface Area: 81.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.527329
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.988795
• LogD (pH = 7.4): 2.9887965
• Log P: 2.9887965