3-chloro-4-fluoro-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-1-benzothiophene-2-carboxamide

• ChemBase ID: 839565
• Molecular Formular: C14H11ClFN3O3S
• Molecular Mass: 355.7718432
• Monoisotopic Mass: 355.01936813
• SMILES: c1(c(c2c(s1)cccc2F)Cl)C(=O)NCc1nc(no1)COC
• Canonical SMILES: COCc1noc(n1)CNC(=O)c1sc2c(c1Cl)c(F)ccc2
• InChI: InChI=1S/C14H11ClFN3O3S/c1-21-6-9-18-10(22-19-9)5-17-14(20)13-12(15)11-7(16)3-2-4-8(11)23-13/h2-4H,5-6H2,1H3,(H,17,20)
• InChIKey: UBIQNHHNQRBBEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-fluoro-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-1-benzothiophene-2-carboxamide
• IUPAC Traditional name: 3-chloro-4-fluoro-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-1-benzothiophene-2-carboxamide
• Synonyms: 3-chloro-4-fluoro-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-1-benzothiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.982929
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.725609
• LogD (pH = 7.4): 2.725608
• Log P: 2.725609
• Molar Refractivity: 83.812 cm^3
• Polarizability: 32.039127 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.61
• LOG S: -4.02
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 5