N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-propyl-1,3-thiazole-4-carboxamide

• ChemBase ID: 584565
• Molecular Formular: C17H17N3O2S
• Molecular Mass: 327.40078
• Monoisotopic Mass: 327.1041478
• SMILES: c1(nc(sc1)CCC)C(=O)NCc1nc(oc1)c1ccccc1
• Canonical SMILES: CCCc1scc(n1)C(=O)NCc1coc(n1)c1ccccc1
• InChI: InChI=1S/C17H17N3O2S/c1-2-6-15-20-14(11-23-15)16(21)18-9-13-10-22-17(19-13)12-7-4-3-5-8-12/h3-5,7-8,10-11H,2,6,9H2,1H3,(H,18,21)
• InChIKey: NCHUTOWPEVGZQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-propyl-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-propyl-1,3-thiazole-4-carboxamide
• Synonyms: N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-propyl-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.368619
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.132978
• LogD (pH = 7.4): 3.132981
• Log P: 3.132981
• Molar Refractivity: 98.4395 cm^3
• Polarizability: 34.093365 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.03
• LOG S: -4.17
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 6