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

• ChemBase ID: 560342
• Molecular Formular: C21H20N2O4
• Molecular Mass: 364.3945
• Monoisotopic Mass: 364.14230713
• SMILES: N1(C(=O)c2c3c(nc(c2)OC)cccc3)CC(C1)Oc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OC1CN(C1)C(=O)c1cc(OC)nc2c1cccc2
• InChI: InChI=1S/C21H20N2O4/c1-25-14-6-5-7-15(10-14)27-16-12-23(13-16)21(24)18-11-20(26-2)22-19-9-4-3-8-17(18)19/h3-11,16H,12-13H2,1-2H3
• InChIKey: KIFCFECMFPJTRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.240292
• LogD (pH = 7.4): 3.2402995
• Log P: 3.2402997
• Molar Refractivity: 100.3444 cm^3
• Polarizability: 39.88138 Å^3
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.73
• LOG S: -4.19
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 5