1-(2,3-dimethoxybenzoyl)-2-(4-fluorophenyl)azetidine

• ChemBase ID: 400336
• Molecular Formular: C18H18FNO3
• Molecular Mass: 315.3388232
• Monoisotopic Mass: 315.12707166
• SMILES: N1(C(=O)c2c(c(OC)ccc2)OC)C(CC1)c1ccc(cc1)F
• Canonical SMILES: COc1cccc(c1OC)C(=O)N1CCC1c1ccc(cc1)F
• InChI: InChI=1S/C18H18FNO3/c1-22-16-5-3-4-14(17(16)23-2)18(21)20-11-10-15(20)12-6-8-13(19)9-7-12/h3-9,15H,10-11H2,1-2H3
• InChIKey: ATFAEKJPGZFNEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dimethoxybenzoyl)-2-(4-fluorophenyl)azetidine
• IUPAC Traditional name: 1-(2,3-dimethoxybenzoyl)-2-(4-fluorophenyl)azetidine
• Synonyms: 1-(2,3-dimethoxybenzoyl)-2-(4-fluorophenyl)azetidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7712727
• LogD (pH = 7.4): 2.7712727
• Log P: 2.7712727
• Molar Refractivity: 85.2518 cm^3
• Polarizability: 32.263973 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.77
• LOG S: -3.87
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4