1-[(2,3-difluoro-6-methoxyphenyl)methyl]-3-(2-methoxyphenoxy)azetidine

• ChemBase ID: 458696
• Molecular Formular: C18H19F2NO3
• Molecular Mass: 335.3451664
• Monoisotopic Mass: 335.13329991
• SMILES: c1(c(c(ccc1OC)F)F)CN1CC(Oc2c(OC)cccc2)C1
• Canonical SMILES: COc1ccccc1OC1CN(C1)Cc1c(OC)ccc(c1F)F
• InChI: InChI=1S/C18H19F2NO3/c1-22-15-8-7-14(19)18(20)13(15)11-21-9-12(10-21)24-17-6-4-3-5-16(17)23-2/h3-8,12H,9-11H2,1-2H3
• InChIKey: VQFLUPBVZJUVEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,3-difluoro-6-methoxyphenyl)methyl]-3-(2-methoxyphenoxy)azetidine
• IUPAC Traditional name: 1-[(2,3-difluoro-6-methoxyphenyl)methyl]-3-(2-methoxyphenoxy)azetidine
• Synonyms: 1-(2,3-difluoro-6-methoxybenzyl)-3-(2-methoxyphenoxy)azetidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3221512
• LogD (pH = 7.4): 3.4156632
• Log P: 3.4169958
• Molar Refractivity: 86.2133 cm^3
• Polarizability: 33.164738 Å^3
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.98
• LOG S: -3.18
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 6