1-(furan-3-ylmethyl)-2-(3-methylthiophen-2-yl)-1H-imidazole

• ChemBase ID: 506952
• Molecular Formular: C13H12N2OS
• Molecular Mass: 244.31218
• Monoisotopic Mass: 244.06703401
• SMILES: c1(n(Cc2cocc2)ccn1)c1c(ccs1)C
• Canonical SMILES: Cc1ccsc1c1nccn1Cc1cocc1
• InChI: InChI=1S/C13H12N2OS/c1-10-3-7-17-12(10)13-14-4-5-15(13)8-11-2-6-16-9-11/h2-7,9H,8H2,1H3
• InChIKey: KNCMKLWERVJJEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-3-ylmethyl)-2-(3-methylthiophen-2-yl)-1H-imidazole
• IUPAC Traditional name: 1-(furan-3-ylmethyl)-2-(3-methylthiophen-2-yl)imidazole
• Synonyms: 1-(3-furylmethyl)-2-(3-methyl-2-thienyl)-1H-imidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9993956
• LogD (pH = 7.4): 3.253718
• Log P: 3.25851
• Molar Refractivity: 78.0682 cm^3
• Polarizability: 26.046814 Å^3
• Polar Surface Area: 30.96 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: 2.5
• LOG S: -3.12
• Polar Surface Area: 30.96 Å^2
• Rotatable Bonds: 3