N-({5-methyl-2-[3-(2-methylfuran-3-amido)phenyl]-1,3-oxazol-4-yl}methyl)quinoline-2-carboxamide

• ChemBase ID: 353367
• Molecular Formular: C27H22N4O4
• Molecular Mass: 466.48798
• Monoisotopic Mass: 466.1641052
• SMILES: n1c(oc(c1CNC(=O)c1nc2c(cc1)cccc2)C)c1cc(NC(=O)c2c(occ2)C)ccc1
• Canonical SMILES: Cc1oc(nc1CNC(=O)c1ccc2c(n1)cccc2)c1cccc(c1)NC(=O)c1ccoc1C
• InChI: InChI=1S/C27H22N4O4/c1-16-21(12-13-34-16)25(32)29-20-8-5-7-19(14-20)27-31-24(17(2)35-27)15-28-26(33)23-11-10-18-6-3-4-9-22(18)30-23/h3-14H,15H2,1-2H3,(H,28,33)(H,29,32)
• InChIKey: QYLNEUGKYQDYCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-methyl-2-[3-(2-methylfuran-3-amido)phenyl]-1,3-oxazol-4-yl}methyl)quinoline-2-carboxamide
• IUPAC Traditional name: N-({5-methyl-2-[3-(2-methylfuran-3-amido)phenyl]-1,3-oxazol-4-yl}methyl)quinoline-2-carboxamide
• Synonyms: N-[(5-methyl-2-{3-[(2-methyl-3-furoyl)amino]phenyl}-1,3-oxazol-4-yl)methyl]-2-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.812389
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.9949176
• LogD (pH = 7.4): 3.9949107
• Log P: 3.9949267
• Molar Refractivity: 141.8301 cm^3
• Polarizability: 50.475914 Å^3
• Polar Surface Area: 110.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.81
• LOG S: -7.34
• Polar Surface Area: 110.26 Å^2
• Rotatable Bonds: 6