2-[5-(oxolan-2-yl)thiophen-2-yl]-1H-1,3-benzodiazole

• ChemBase ID: 717594
• Molecular Formular: C15H14N2OS
• Molecular Mass: 270.34946
• Monoisotopic Mass: 270.08268408
• SMILES: c1(nc2c([nH]1)cccc2)c1sc(cc1)C1OCCC1
• Canonical SMILES: C1COC(C1)c1ccc(s1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C15H14N2OS/c1-2-5-11-10(4-1)16-15(17-11)14-8-7-13(19-14)12-6-3-9-18-12/h1-2,4-5,7-8,12H,3,6,9H2,(H,16,17)
• InChIKey: ICQCMOAZWUOCJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(oxolan-2-yl)thiophen-2-yl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[5-(oxolan-2-yl)thiophen-2-yl]-1H-1,3-benzodiazole
• Synonyms: 2-[5-(tetrahydrofuran-2-yl)-2-thienyl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.722362
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.495422
• LogD (pH = 7.4): 3.5344956
• Log P: 3.535203
• Molar Refractivity: 85.5224 cm^3
• Polarizability: 30.923403 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.51
• LOG S: -4.17
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 2