N-(2-phenoxyphenyl)-3-(pyridin-3-yl)azetidine-1-carboxamide

• ChemBase ID: 738935
• Molecular Formular: C21H19N3O2
• Molecular Mass: 345.39446
• Monoisotopic Mass: 345.14772686
• SMILES: N1(C(=O)Nc2c(Oc3ccccc3)cccc2)CC(C1)c1cnccc1
• Canonical SMILES: O=C(N1CC(C1)c1cccnc1)Nc1ccccc1Oc1ccccc1
• InChI: InChI=1S/C21H19N3O2/c25-21(24-14-17(15-24)16-7-6-12-22-13-16)23-19-10-4-5-11-20(19)26-18-8-2-1-3-9-18/h1-13,17H,14-15H2,(H,23,25)
• InChIKey: RQMKZKKUNSSFJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-phenoxyphenyl)-3-(pyridin-3-yl)azetidine-1-carboxamide
• IUPAC Traditional name: N-(2-phenoxyphenyl)-3-(pyridin-3-yl)azetidine-1-carboxamide
• Synonyms: N-(2-phenoxyphenyl)-3-(3-pyridinyl)-1-azetidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.759396
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0243187
• LogD (pH = 7.4): 3.1077178
• Log P: 3.10894
• Molar Refractivity: 100.8828 cm^3
• Polarizability: 38.321133 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.92
• LOG S: -2.91
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 4