N-(1-benzothiophen-2-ylmethyl)-5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 577785
• Molecular Formular: C22H17N5O3S
• Molecular Mass: 431.46708
• Monoisotopic Mass: 431.10521043
• SMILES: c1(noc(c1)COc1ccc(n2ncnc2)cc1)C(=O)NCc1sc2c(c1)cccc2
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(cc1)n1cncn1)NCc1cc2c(s1)cccc2
• InChI: InChI=1S/C22H17N5O3S/c28-22(24-11-19-9-15-3-1-2-4-21(15)31-19)20-10-18(30-26-20)12-29-17-7-5-16(6-8-17)27-14-23-13-25-27/h1-10,13-14H,11-12H2,(H,24,28)
• InChIKey: AZEZYZLSCOGDID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzothiophen-2-ylmethyl)-5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-(1-benzothiophen-2-ylmethyl)-5-[4-(1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• Synonyms: N-(1-benzothien-2-ylmethyl)-5-{[4-(1H-1,2,4-triazol-1-yl)phenoxy]methyl}-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 3.4168992
• LogD (pH = 7.4): 3.4169865
• Log P: 3.416997
• Molar Refractivity: 117.329 cm^3
• Polarizability: 45.05571 Å^3
• Polar Surface Area: 95.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 12.01679
• H Acceptors: 5
• H Donor: 1

供应商提供(Chembridge)

• Log P: 4.03
• LOG S: -6.44
• Polar Surface Area: 95.07 Å^2
• Rotatable Bonds: 7
• H Acceptors: 7
• H Donor: 1