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

• ChemBase ID: 338270
• Molecular Formular: C18H19N3O2
• Molecular Mass: 309.36236
• Monoisotopic Mass: 309.14772686
• SMILES: n1c([nH]c2c1cccc2)CN1CC(Oc2c(OC)cccc2)C1
• Canonical SMILES: COc1ccccc1OC1CN(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H19N3O2/c1-22-16-8-4-5-9-17(16)23-13-10-21(11-13)12-18-19-14-6-2-3-7-15(14)20-18/h2-9,13H,10-12H2,1H3,(H,19,20)
• InChIKey: YIUHTSBPCAFHRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(2-methoxyphenoxy)azetidin-1-yl]methyl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{[3-(2-methoxyphenoxy)azetidin-1-yl]methyl}-1H-1,3-benzodiazole
• Synonyms: 2-{[3-(2-methoxyphenoxy)-1-azetidinyl]methyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.4803505
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4196088
• LogD (pH = 7.4): 2.6448889
• Log P: 2.6486876
• Molar Refractivity: 87.5548 cm^3
• Polarizability: 35.615116 Å^3
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.01
• LOG S: -3.02
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 5