N-[2-({2-[(quinolin-6-yloxy)methyl]-1,3-oxazol-4-yl}formamido)ethyl]acetamide

• ChemBase ID: 410428
• Molecular Formular: C18H18N4O4
• Molecular Mass: 354.35992
• Monoisotopic Mass: 354.13280508
• SMILES: c1(nc(oc1)COc1cc2c(nccc2)cc1)C(=O)NCCNC(=O)C
• Canonical SMILES: CC(=O)NCCNC(=O)c1coc(n1)COc1ccc2c(c1)cccn2
• InChI: InChI=1S/C18H18N4O4/c1-12(23)19-7-8-21-18(24)16-10-26-17(22-16)11-25-14-4-5-15-13(9-14)3-2-6-20-15/h2-6,9-10H,7-8,11H2,1H3,(H,19,23)(H,21,24)
• InChIKey: BJCXTKXGBFKATF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-({2-[(quinolin-6-yloxy)methyl]-1,3-oxazol-4-yl}formamido)ethyl]acetamide
• IUPAC Traditional name: N-[2-({2-[(quinolin-6-yloxy)methyl]-1,3-oxazol-4-yl}formamido)ethyl]acetamide
• Synonyms: N-[2-(acetylamino)ethyl]-2-[(quinolin-6-yloxy)methyl]-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.198795
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.14269778
• LogD (pH = 7.4): 0.19408314
• Log P: 0.19478963
• Molar Refractivity: 92.0882 cm^3
• Polarizability: 36.4662 Å^3
• Polar Surface Area: 106.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.86
• LOG S: -2.36
• Polar Surface Area: 106.35 Å^2
• Rotatable Bonds: 7