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

• ChemBase ID: 680769
• Molecular Formular: C18H18N4O4
• Molecular Mass: 354.35992
• Monoisotopic Mass: 354.13280508
• SMILES: c1(nc(oc1)COc1cc2c(nccc2)cc1)C(=O)N(CC(=O)NC)C
• Canonical SMILES: CNC(=O)CN(C(=O)c1coc(n1)COc1ccc2c(c1)cccn2)C
• InChI: InChI=1S/C18H18N4O4/c1-19-16(23)9-22(2)18(24)15-10-26-17(21-15)11-25-13-5-6-14-12(8-13)4-3-7-20-14/h3-8,10H,9,11H2,1-2H3,(H,19,23)
• InChIKey: RIYFDOHKWYDMGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.287841
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.23922792
• LogD (pH = 7.4): 0.29061922
• Log P: 0.29131967
• Molar Refractivity: 92.3948 cm^3
• Polarizability: 36.466045 Å^3
• Polar Surface Area: 97.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.45
• LOG S: -1.86
• Polar Surface Area: 97.56 Å^2
• Rotatable Bonds: 6