2-(1-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}azetidin-3-yl)-1H-1,3-benzodiazole

• ChemBase ID: 329248
• Molecular Formular: C19H21N3OS
• Molecular Mass: 339.45454
• Monoisotopic Mass: 339.14053331
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(C1)Cc1sc(cc1)C1OCCC1
• Canonical SMILES: C1COC(C1)c1ccc(s1)CN1CC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H21N3OS/c1-2-5-16-15(4-1)20-19(21-16)13-10-22(11-13)12-14-7-8-18(24-14)17-6-3-9-23-17/h1-2,4-5,7-8,13,17H,3,6,9-12H2,(H,20,21)
• InChIKey: SZUAFOZZHZJHCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: 2.47
• LOG S: -2.78

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.153226
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9821579
• LogD (pH = 7.4): 2.8370912
• Log P: 3.4030073
• Molar Refractivity: 95.6904 cm^3
• Polarizability: 38.30466 Å^3
• Polar Surface Area: 41.15 Å^2