3-(1H-1,3-benzodiazol-2-yl)-1-[3-(2-methylphenoxy)azetidin-1-yl]propan-1-one

• ChemBase ID: 565482
• Molecular Formular: C20H21N3O2
• Molecular Mass: 335.39964
• Monoisotopic Mass: 335.16337693
• SMILES: N1(C(=O)CCc2nc3c([nH]2)cccc3)CC(C1)Oc1c(C)cccc1
• Canonical SMILES: O=C(N1CC(C1)Oc1ccccc1C)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H21N3O2/c1-14-6-2-5-9-18(14)25-15-12-23(13-15)20(24)11-10-19-21-16-7-3-4-8-17(16)22-19/h2-9,15H,10-13H2,1H3,(H,21,22)
• InChIKey: ROVKKAZTAKASLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,3-benzodiazol-2-yl)-1-[3-(2-methylphenoxy)azetidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(1H-1,3-benzodiazol-2-yl)-1-[3-(2-methylphenoxy)azetidin-1-yl]propan-1-one
• Synonyms: 2-{3-[3-(2-methylphenoxy)-1-azetidinyl]-3-oxopropyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.824257
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6598594
• LogD (pH = 7.4): 2.8895526
• Log P: 2.8935542
• Molar Refractivity: 95.2127 cm^3
• Polarizability: 38.21999 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.06
• LOG S: -4.26
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 5