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

• ChemBase ID: 607684
• Molecular Formular: C17H16N4OS
• Molecular Mass: 324.40014
• Monoisotopic Mass: 324.10448215
• SMILES: c1(c2n(C(c3nc(no3)C)C)ccn2)c(sc2c1cccc2)C
• Canonical SMILES: Cc1noc(n1)C(n1ccnc1c1c(C)sc2c1cccc2)C
• InChI: InChI=1S/C17H16N4OS/c1-10(17-19-12(3)20-22-17)21-9-8-18-16(21)15-11(2)23-14-7-5-4-6-13(14)15/h4-10H,1-3H3
• InChIKey: PNDUCEGAMBLZAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9504132
• LogD (pH = 7.4): 4.3754616
• Log P: 4.3860664
• Molar Refractivity: 101.0815 cm^3
• Polarizability: 35.404747 Å^3
• Polar Surface Area: 56.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.16
• LOG S: -5.12
• Polar Surface Area: 56.74 Å^2
• Rotatable Bonds: 3