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

• ChemBase ID: 778810
• Molecular Formular: C19H15ClN2O2
• Molecular Mass: 338.7876
• Monoisotopic Mass: 338.08220541
• SMILES: N1(C(=O)c2cc3c(nc2)cccc3)CC(C1)Oc1c(Cl)cccc1
• Canonical SMILES: O=C(c1cnc2c(c1)cccc2)N1CC(C1)Oc1ccccc1Cl
• InChI: InChI=1S/C19H15ClN2O2/c20-16-6-2-4-8-18(16)24-15-11-22(12-15)19(23)14-9-13-5-1-3-7-17(13)21-10-14/h1-10,15H,11-12H2
• InChIKey: NQTYADZZRFTUIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.563885
• LogD (pH = 7.4): 3.5652122
• Log P: 3.5652294
• Molar Refractivity: 91.9093 cm^3
• Polarizability: 36.724876 Å^3
• Polar Surface Area: 42.43 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: 2.82
• LOG S: -4.08
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 3