2-{1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]azetidin-3-yl}-1H-1,3-benzodiazole

• ChemBase ID: 580689
• Molecular Formular: C19H19N3O3
• Molecular Mass: 337.37246
• Monoisotopic Mass: 337.14264148
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(C1)Cc1cc2c(c(c1)OC)OCO2
• Canonical SMILES: COc1cc(CN2CC(C2)c2nc3c([nH]2)cccc3)cc2c1OCO2
• InChI: InChI=1S/C19H19N3O3/c1-23-16-6-12(7-17-18(16)25-11-24-17)8-22-9-13(10-22)19-20-14-4-2-3-5-15(14)21-19/h2-7,13H,8-11H2,1H3,(H,20,21)
• InChIKey: COTISDRHIGMANK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]azetidin-3-yl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]azetidin-3-yl}-1H-1,3-benzodiazole
• Synonyms: 2-{1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]azetidin-3-yl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.153222
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5890421
• LogD (pH = 7.4): 2.2390661
• Log P: 2.4819074
• Molar Refractivity: 92.4682 cm^3
• Polarizability: 37.30022 Å^3
• Polar Surface Area: 59.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.86
• LOG S: -3.1
• Polar Surface Area: 59.61 Å^2
• Rotatable Bonds: 4