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

• ChemBase ID: 368154
• Molecular Formular: C14H18N2OS
• Molecular Mass: 262.37052
• Monoisotopic Mass: 262.11398421
• SMILES: c1(n(ccn1)CC1COCCC1)c1c(ccs1)C
• Canonical SMILES: Cc1ccsc1c1nccn1CC1CCCOC1
• InChI: InChI=1S/C14H18N2OS/c1-11-4-8-18-13(11)14-15-5-6-16(14)9-12-3-2-7-17-10-12/h4-6,8,12H,2-3,7,9-10H2,1H3
• InChIKey: MFTNYJPANAJORX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylthiophen-2-yl)-1-(oxan-3-ylmethyl)-1H-imidazole
• IUPAC Traditional name: 2-(3-methylthiophen-2-yl)-1-(oxan-3-ylmethyl)imidazole
• Synonyms: 2-(3-methyl-2-thienyl)-1-(tetrahydro-2H-pyran-3-ylmethyl)-1H-imidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5837686
• LogD (pH = 7.4): 2.8519585
• Log P: 2.857135
• Molar Refractivity: 84.1369 cm^3
• Polarizability: 28.760277 Å^3
• Polar Surface Area: 27.05 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: 1.96
• LOG S: -2.79
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 3