2,6-dimethyl-4-[3-(pyridin-3-yloxy)azetidine-1-carbonyl]quinoline

• ChemBase ID: 697539
• Molecular Formular: C20H19N3O2
• Molecular Mass: 333.38376
• Monoisotopic Mass: 333.14772686
• SMILES: N1(C(=O)c2c3c(nc(c2)C)ccc(c3)C)CC(C1)Oc1cnccc1
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)N1CC(C1)Oc1cccnc1
• InChI: InChI=1S/C20H19N3O2/c1-13-5-6-19-17(8-13)18(9-14(2)22-19)20(24)23-11-16(12-23)25-15-4-3-7-21-10-15/h3-10,16H,11-12H2,1-2H3
• InChIKey: YOTRXPIGBFWIAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyl-4-[3-(pyridin-3-yloxy)azetidine-1-carbonyl]quinoline
• IUPAC Traditional name: 2,6-dimethyl-4-[3-(pyridin-3-yloxy)azetidine-1-carbonyl]quinoline
• Synonyms: 2,6-dimethyl-4-{[3-(3-pyridinyloxy)-1-azetidinyl]carbonyl}quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3161707
• LogD (pH = 7.4): 2.3873098
• Log P: 2.3883038
• Molar Refractivity: 94.5803 cm^3
• Polarizability: 37.480312 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.68
• LOG S: -3.07
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 3