methyl 3-({2-[(4-methoxyphenyl)methyl]-1,3-benzoxazol-6-yl}formamido)propanoate

• ChemBase ID: 344838
• Molecular Formular: C20H20N2O5
• Molecular Mass: 368.3832
• Monoisotopic Mass: 368.13722175
• SMILES: n1c(oc2c1ccc(C(=O)NCCC(=O)OC)c2)Cc1ccc(cc1)OC
• Canonical SMILES: COC(=O)CCNC(=O)c1ccc2c(c1)oc(n2)Cc1ccc(cc1)OC
• InChI: InChI=1S/C20H20N2O5/c1-25-15-6-3-13(4-7-15)11-18-22-16-8-5-14(12-17(16)27-18)20(24)21-10-9-19(23)26-2/h3-8,12H,9-11H2,1-2H3,(H,21,24)
• InChIKey: GJDUCTZKJUXATJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-({2-[(4-methoxyphenyl)methyl]-1,3-benzoxazol-6-yl}formamido)propanoate
• IUPAC Traditional name: methyl 3-({2-[(4-methoxyphenyl)methyl]-1,3-benzoxazol-6-yl}formamido)propanoate
• Synonyms: methyl N-{[2-(4-methoxybenzyl)-1,3-benzoxazol-6-yl]carbonyl}-beta-alaninate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.45359
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0548024
• LogD (pH = 7.4): 2.054805
• Log P: 2.054805
• Molar Refractivity: 97.8771 cm^3
• Polarizability: 38.6722 Å^3
• Polar Surface Area: 90.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.78
• LOG S: -4.76
• Polar Surface Area: 90.66 Å^2
• Rotatable Bonds: 6