N-{[2-(2-acetamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase ID: 364199
• Molecular Formular: C18H18N4O3S
• Molecular Mass: 370.42552
• Monoisotopic Mass: 370.10996146
• SMILES: c1(nc(c(o1)C)CNC(=O)c1nc(sc1)C)c1c(NC(=O)C)cccc1
• Canonical SMILES: CC(=O)Nc1ccccc1c1oc(c(n1)CNC(=O)c1csc(n1)C)C
• InChI: InChI=1S/C18H18N4O3S/c1-10-15(8-19-17(24)16-9-26-12(3)21-16)22-18(25-10)13-6-4-5-7-14(13)20-11(2)23/h4-7,9H,8H2,1-3H3,(H,19,24)(H,20,23)
• InChIKey: SYCWOUOTDBOTEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(2-acetamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-{[2-(2-acetamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-methyl-1,3-thiazole-4-carboxamide
• Synonyms: N-({2-[2-(acetylamino)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-2-methyl-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.858382
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4251422
• LogD (pH = 7.4): 1.4251468
• Log P: 1.4251484
• Molar Refractivity: 109.2243 cm^3
• Polarizability: 37.099766 Å^3
• Polar Surface Area: 97.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.16
• LOG S: -5.24
• Polar Surface Area: 97.12 Å^2
• Rotatable Bonds: 5