2-(2-ethyl-1H-1,3-benzodiazol-1-yl)-1-[3-(pyridin-3-yl)azetidin-1-yl]butan-1-one

• ChemBase ID: 708261
• Molecular Formular: C21H24N4O
• Molecular Mass: 348.44146
• Monoisotopic Mass: 348.19501141
• SMILES: n1(c(nc2c1cccc2)CC)C(C(=O)N1CC(C1)c1cnccc1)CC
• Canonical SMILES: CCc1nc2c(n1C(C(=O)N1CC(C1)c1cccnc1)CC)cccc2
• InChI: InChI=1S/C21H24N4O/c1-3-18(25-19-10-6-5-9-17(19)23-20(25)4-2)21(26)24-13-16(14-24)15-8-7-11-22-12-15/h5-12,16,18H,3-4,13-14H2,1-2H3
• InChIKey: BHDAZAUFLSVLSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-ethyl-1H-1,3-benzodiazol-1-yl)-1-[3-(pyridin-3-yl)azetidin-1-yl]butan-1-one
• IUPAC Traditional name: 2-(2-ethyl-1,3-benzodiazol-1-yl)-1-[3-(pyridin-3-yl)azetidin-1-yl]butan-1-one
• Synonyms: 2-ethyl-1-(1-{[3-(3-pyridinyl)-1-azetidinyl]carbonyl}propyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1756055
• LogD (pH = 7.4): 2.7845013
• Log P: 2.80035
• Molar Refractivity: 100.9018 cm^3
• Polarizability: 40.3305 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.09
• LOG S: -3.08
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5