4-[3-(4-fluorophenoxy)azetidine-1-carbonyl]-2,7,8-trimethylquinoline

• ChemBase ID: 452636
• Molecular Formular: C22H21FN2O2
• Molecular Mass: 364.4127432
• Monoisotopic Mass: 364.15870614
• SMILES: N1(C(=O)c2c3c(nc(c2)C)c(c(cc3)C)C)CC(C1)Oc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)OC1CN(C1)C(=O)c1cc(C)nc2c1ccc(c2C)C
• InChI: InChI=1S/C22H21FN2O2/c1-13-4-9-19-20(10-14(2)24-21(19)15(13)3)22(26)25-11-18(12-25)27-17-7-5-16(23)6-8-17/h4-10,18H,11-12H2,1-3H3
• InChIKey: JFHQPTDYDAFZJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(4-fluorophenoxy)azetidine-1-carbonyl]-2,7,8-trimethylquinoline
• IUPAC Traditional name: 4-[3-(4-fluorophenoxy)azetidine-1-carbonyl]-2,7,8-trimethylquinoline
• Synonyms: 4-{[3-(4-fluorophenoxy)-1-azetidinyl]carbonyl}-2,7,8-trimethylquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.2530336
• LogD (pH = 7.4): 4.2619843
• Log P: 4.2620997
• Molar Refractivity: 101.9948 cm^3
• Polarizability: 39.783226 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: 3.32
• LOG S: -4.69
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 3