N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-5-phenyl-1,2-oxazole-3-carboxamide

• ChemBase ID: 366974
• Molecular Formular: C18H19N3O2S
• Molecular Mass: 341.42736
• Monoisotopic Mass: 341.11979786
• SMILES: c1(noc(c1)c1ccccc1)C(=O)NCc1sc(nc1C)CCC
• Canonical SMILES: CCCc1nc(c(s1)CNC(=O)c1noc(c1)c1ccccc1)C
• InChI: InChI=1S/C18H19N3O2S/c1-3-7-17-20-12(2)16(24-17)11-19-18(22)14-10-15(23-21-14)13-8-5-4-6-9-13/h4-6,8-10H,3,7,11H2,1-2H3,(H,19,22)
• InChIKey: XBNFHUOFMDOLIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-5-phenyl-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-5-phenyl-1,2-oxazole-3-carboxamide
• Synonyms: N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-5-phenyl-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.57921
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.279232
• LogD (pH = 7.4): 3.2804115
• Log P: 3.2804291
• Molar Refractivity: 93.982 cm^3
• Polarizability: 36.518562 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: 3.12
• LOG S: -4.35
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 6