N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide

• ChemBase ID: 779787
• Molecular Formular: C20H18N4O3S
• Molecular Mass: 394.44692
• Monoisotopic Mass: 394.10996146
• SMILES: c1(nc(oc1)COc1c2ncccc2ccc1)C(=O)NCCc1c(ncs1)C
• Canonical SMILES: O=C(c1coc(n1)COc1cccc2c1nccc2)NCCc1scnc1C
• InChI: InChI=1S/C20H18N4O3S/c1-13-17(28-12-23-13)7-9-22-20(25)15-10-27-18(24-15)11-26-16-6-2-4-14-5-3-8-21-19(14)16/h2-6,8,10,12H,7,9,11H2,1H3,(H,22,25)
• InChIKey: BKCAOGZJHDTJPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
• Synonyms: N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-[(8-quinolinyloxy)methyl]-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.213258
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.107411
• LogD (pH = 7.4): 2.1086419
• Log P: 2.1086636
• Molar Refractivity: 103.7566 cm^3
• Polarizability: 40.700726 Å^3
• Polar Surface Area: 90.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.47
• LOG S: -5.2
• Polar Surface Area: 90.14 Å^2
• Rotatable Bonds: 7