5-tert-butyl-2-(oxolan-3-yl)-1H-1,3-benzodiazole

• ChemBase ID: 395299
• Molecular Formular: C15H20N2O
• Molecular Mass: 244.3321
• Monoisotopic Mass: 244.15756327
• SMILES: c1(nc2c([nH]1)ccc(c2)C(C)(C)C)C1COCC1
• Canonical SMILES: CC(c1ccc2c(c1)nc([nH]2)C1COCC1)(C)C
• InChI: InChI=1S/C15H20N2O/c1-15(2,3)11-4-5-12-13(8-11)17-14(16-12)10-6-7-18-9-10/h4-5,8,10H,6-7,9H2,1-3H3,(H,16,17)
• InChIKey: HHOVRJXEZYMJFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl-2-(oxolan-3-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-tert-butyl-2-(oxolan-3-yl)-1H-1,3-benzodiazole
• Synonyms: 5-tert-butyl-2-(tetrahydrofuran-3-yl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.35146
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4252617
• LogD (pH = 7.4): 3.0397236
• Log P: 3.0599697
• Molar Refractivity: 72.0708 cm^3
• Polarizability: 29.207476 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: 3.1
• LOG S: -3.63
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 2