3-{[2-(1-benzothiophen-2-yl)-1H-imidazol-1-yl]methyl}-5-(methoxymethyl)-1,2,4-oxadiazole

• ChemBase ID: 523099
• Molecular Formular: C16H14N4O2S
• Molecular Mass: 326.37296
• Monoisotopic Mass: 326.08374671
• SMILES: c1(c2n(Cc3nc(on3)COC)ccn2)sc2c(c1)cccc2
• Canonical SMILES: COCc1onc(n1)Cn1ccnc1c1cc2c(s1)cccc2
• InChI: InChI=1S/C16H14N4O2S/c1-21-10-15-18-14(19-22-15)9-20-7-6-17-16(20)13-8-11-4-2-3-5-12(11)23-13/h2-8H,9-10H2,1H3
• InChIKey: KLFJXLNNPCFSAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(1-benzothiophen-2-yl)-1H-imidazol-1-yl]methyl}-5-(methoxymethyl)-1,2,4-oxadiazole
• IUPAC Traditional name: 3-{[2-(1-benzothiophen-2-yl)imidazol-1-yl]methyl}-5-(methoxymethyl)-1,2,4-oxadiazole
• Synonyms: 3-{[2-(1-benzothien-2-yl)-1H-imidazol-1-yl]methyl}-5-(methoxymethyl)-1,2,4-oxadiazole

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.12
• LOG S: -4.24
• Polar Surface Area: 65.97 Å^2
• Rotatable Bonds: 5

JChem

• H Donor: 0
• LogD (pH = 5.5): 2.6228244
• LogD (pH = 7.4): 2.8565454
• Log P: 2.8607275
• Molar Refractivity: 97.7688 cm^3
• Polarizability: 34.426086 Å^3
• Polar Surface Area: 65.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4