2-[5-(oxolan-2-yl)thiophen-2-yl]-1H-1,3-benzodiazole-6-carboxylic acid

• ChemBase ID: 331669
• Molecular Formular: C16H14N2O3S
• Molecular Mass: 314.35896
• Monoisotopic Mass: 314.07251332
• SMILES: c1(nc2c([nH]1)cc(C(=O)O)cc2)c1sc(cc1)C1OCCC1
• Canonical SMILES: OC(=O)c1ccc2c(c1)[nH]c(n2)c1ccc(s1)C1CCCO1
• InChI: InChI=1S/C16H14N2O3S/c19-16(20)9-3-4-10-11(8-9)18-15(17-10)14-6-5-13(22-14)12-2-1-7-21-12/h3-6,8,12H,1-2,7H2,(H,17,18)(H,19,20)
• InChIKey: KXELXYVWYWMEPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(oxolan-2-yl)thiophen-2-yl]-1H-1,3-benzodiazole-6-carboxylic acid
• IUPAC Traditional name: 2-[5-(oxolan-2-yl)thiophen-2-yl]-3H-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 2-[5-(tetrahydrofuran-2-yl)-2-thienyl]-1H-benzimidazole-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.942254
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3490111
• LogD (pH = 7.4): -0.10780673
• Log P: 2.105261
• Molar Refractivity: 92.7786 cm^3
• Polarizability: 33.237686 Å^3
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.56
• LOG S: -4.54
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 3