1-methyl-2-[3-(3-methylthiophen-2-yl)benzoyl]-1H-imidazole

• ChemBase ID: 470884
• Molecular Formular: C16H14N2OS
• Molecular Mass: 282.36016
• Monoisotopic Mass: 282.08268408
• SMILES: c1(C(=O)c2cc(c3c(ccs3)C)ccc2)n(ccn1)C
• Canonical SMILES: Cc1ccsc1c1cccc(c1)C(=O)c1nccn1C
• InChI: InChI=1S/C16H14N2OS/c1-11-6-9-20-15(11)13-5-3-4-12(10-13)14(19)16-17-7-8-18(16)2/h3-10H,1-2H3
• InChIKey: LQKKOGARCCKASN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-[3-(3-methylthiophen-2-yl)benzoyl]-1H-imidazole
• IUPAC Traditional name: 1-methyl-2-[3-(3-methylthiophen-2-yl)benzoyl]imidazole
• Synonyms: (1-methyl-1H-imidazol-2-yl)[3-(3-methyl-2-thienyl)phenyl]methanone

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8372734
• LogD (pH = 7.4): 3.8529403
• Log P: 3.8531446
• Molar Refractivity: 81.0295 cm^3
• Polarizability: 31.928621 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.73
• LOG S: -4.44
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3