methyl 3-({2-[(quinolin-8-yloxy)methyl]-1,3-oxazol-4-yl}formamido)propanoate

• ChemBase ID: 770631
• Molecular Formular: C18H17N3O5
• Molecular Mass: 355.34468
• Monoisotopic Mass: 355.11682066
• SMILES: c1(nc(oc1)COc1c2ncccc2ccc1)C(=O)NCCC(=O)OC
• Canonical SMILES: COC(=O)CCNC(=O)c1coc(n1)COc1cccc2c1nccc2
• InChI: InChI=1S/C18H17N3O5/c1-24-16(22)7-9-20-18(23)13-10-26-15(21-13)11-25-14-6-2-4-12-5-3-8-19-17(12)14/h2-6,8,10H,7,9,11H2,1H3,(H,20,23)
• InChIKey: LIJNEXWIWLVWBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-({2-[(quinolin-8-yloxy)methyl]-1,3-oxazol-4-yl}formamido)propanoate
• IUPAC Traditional name: methyl 3-({2-[(quinolin-8-yloxy)methyl]-1,3-oxazol-4-yl}formamido)propanoate
• Synonyms: methyl N-({2-[(8-quinolinyloxy)methyl]-1,3-oxazol-4-yl}carbonyl)-beta-alaninate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.211068
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0328922
• LogD (pH = 7.4): 1.0337993
• Log P: 1.0338169
• Molar Refractivity: 90.2477 cm^3
• Polarizability: 36.041637 Å^3
• Polar Surface Area: 103.55 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.92
• LOG S: -3.86
• Polar Surface Area: 103.55 Å^2
• Rotatable Bonds: 7