N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carboxamide

• ChemBase ID: 738875
• Molecular Formular: C18H17N5O4S
• Molecular Mass: 399.42368
• Monoisotopic Mass: 399.10012505
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)NCc1nnc(o1)CC
• Canonical SMILES: CCc1nnc(o1)CNC(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C18H17N5O4S/c1-3-15-22-23-16(27-15)7-19-18(24)13-8-26-17(21-13)9-25-11-4-5-14-12(6-11)20-10(2)28-14/h4-6,8H,3,7,9H2,1-2H3,(H,19,24)
• InChIKey: JHZNMFHOOAHRTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.842731
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.87807363
• LogD (pH = 7.4): 0.8811888
• Log P: 0.88124275
• Molar Refractivity: 100.2175 cm^3
• Polarizability: 38.567577 Å^3
• Polar Surface Area: 116.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 0.47
• LOG S: -2.51
• Polar Surface Area: 116.17 Å^2
• Rotatable Bonds: 7