2-ethyl-4-methyl-N-{2-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]ethyl}-1,3-oxazole-5-carboxamide

• ChemBase ID: 566306
• Molecular Formular: C17H18N4O2S
• Molecular Mass: 342.41542
• Monoisotopic Mass: 342.11504684
• SMILES: c1(c(nc(o1)CC)C)C(=O)NCCc1nc(sc1)c1ccncc1
• Canonical SMILES: CCc1nc(c(o1)C(=O)NCCc1csc(n1)c1ccncc1)C
• InChI: InChI=1S/C17H18N4O2S/c1-3-14-20-11(2)15(23-14)16(22)19-9-6-13-10-24-17(21-13)12-4-7-18-8-5-12/h4-5,7-8,10H,3,6,9H2,1-2H3,(H,19,22)
• InChIKey: ZVJWDTSDUFZSCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-4-methyl-N-{2-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]ethyl}-1,3-oxazole-5-carboxamide
• IUPAC Traditional name: 2-ethyl-4-methyl-N-{2-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]ethyl}-1,3-oxazole-5-carboxamide
• Synonyms: 2-ethyl-4-methyl-N-[2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethyl]-1,3-oxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.940472
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3699733
• LogD (pH = 7.4): 1.3732319
• Log P: 1.3732737
• Molar Refractivity: 101.222 cm^3
• Polarizability: 34.982624 Å^3
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.6
• LOG S: -3.06
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 6