4-[3-(2-chlorophenoxy)azetidine-1-carbonyl]quinoline

• ChemBase ID: 645105
• Molecular Formular: C19H15ClN2O2
• Molecular Mass: 338.7876
• Monoisotopic Mass: 338.08220541
• SMILES: N1(C(=O)c2c3c(ncc2)cccc3)CC(C1)Oc1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1OC1CN(C1)C(=O)c1ccnc2c1cccc2
• InChI: InChI=1S/C19H15ClN2O2/c20-16-6-2-4-8-18(16)24-13-11-22(12-13)19(23)15-9-10-21-17-7-3-1-5-14(15)17/h1-10,13H,11-12H2
• InChIKey: GXLUDELRTXPKTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(2-chlorophenoxy)azetidine-1-carbonyl]quinoline
• IUPAC Traditional name: 4-[3-(2-chlorophenoxy)azetidine-1-carbonyl]quinoline
• Synonyms: 4-{[3-(2-chlorophenoxy)-1-azetidinyl]carbonyl}quinoline

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.36
• LOG S: -3.69
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 0

JChem

• Molar Refractivity: 91.9093 cm^3
• Polarizability: 36.7269 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.564415
• LogD (pH = 7.4): 3.5652192
• Log P: 3.5652294