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

• ChemBase ID: 560523
• Molecular Formular: C21H22N2O5
• Molecular Mass: 382.40978
• Monoisotopic Mass: 382.15287181
• SMILES: n1c(oc2c1ccc(C(=O)NCCC(=O)OCC)c2)Cc1ccc(cc1)OC
• Canonical SMILES: CCOC(=O)CCNC(=O)c1ccc2c(c1)oc(n2)Cc1ccc(cc1)OC
• InChI: InChI=1S/C21H22N2O5/c1-3-27-20(24)10-11-22-21(25)15-6-9-17-18(13-15)28-19(23-17)12-14-4-7-16(26-2)8-5-14/h4-9,13H,3,10-12H2,1-2H3,(H,22,25)
• InChIKey: XJGZLZPGWKYTQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-({2-[(4-methoxyphenyl)methyl]-1,3-benzoxazol-6-yl}formamido)propanoate
• IUPAC Traditional name: ethyl 3-({2-[(4-methoxyphenyl)methyl]-1,3-benzoxazol-6-yl}formamido)propanoate
• Synonyms: ethyl 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): 2.4116104
• LogD (pH = 7.4): 2.411613
• Log P: 2.411613
• Molar Refractivity: 102.6257 cm^3
• Polarizability: 40.51035 Å^3
• Polar Surface Area: 90.66 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.31
• LOG S: -5.41
• Polar Surface Area: 90.66 Å^2
• Rotatable Bonds: 6