2-methyl-1-phenyl-5-[3-(pyridin-3-yl)azetidine-1-carbonyl]-1H-1,3-benzodiazole

• ChemBase ID: 366663
• Molecular Formular: C23H20N4O
• Molecular Mass: 368.4311
• Monoisotopic Mass: 368.16371128
• SMILES: c1(nc2c(n1c1ccccc1)ccc(C(=O)N1CC(C1)c1cnccc1)c2)C
• Canonical SMILES: O=C(c1ccc2c(c1)nc(n2c1ccccc1)C)N1CC(C1)c1cccnc1
• InChI: InChI=1S/C23H20N4O/c1-16-25-21-12-17(9-10-22(21)27(16)20-7-3-2-4-8-20)23(28)26-14-19(15-26)18-6-5-11-24-13-18/h2-13,19H,14-15H2,1H3
• InChIKey: YPEROXICCRGGJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-phenyl-5-[3-(pyridin-3-yl)azetidine-1-carbonyl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-methyl-1-phenyl-5-[3-(pyridin-3-yl)azetidine-1-carbonyl]-1,3-benzodiazole
• Synonyms: 2-methyl-1-phenyl-5-{[3-(3-pyridinyl)-1-azetidinyl]carbonyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.645104
• LogD (pH = 7.4): 2.843185
• Log P: 2.8460855
• Molar Refractivity: 118.5255 cm^3
• Polarizability: 43.05245 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.14
• LOG S: -2.41
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3