1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-3-(3-methoxyphenoxy)azetidine

• ChemBase ID: 731782
• Molecular Formular: C18H19ClFNO3
• Molecular Mass: 351.7997632
• Monoisotopic Mass: 351.10374937
• SMILES: N1(CC(C1)Oc1cc(OC)ccc1)Cc1cc(c(c(c1)Cl)OC)F
• Canonical SMILES: COc1cccc(c1)OC1CN(C1)Cc1cc(F)c(c(c1)Cl)OC
• InChI: InChI=1S/C18H19ClFNO3/c1-22-13-4-3-5-14(8-13)24-15-10-21(11-15)9-12-6-16(19)18(23-2)17(20)7-12/h3-8,15H,9-11H2,1-2H3
• InChIKey: VXPIHBVRRLBBJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-3-(3-methoxyphenoxy)azetidine
• IUPAC Traditional name: 1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-3-(3-methoxyphenoxy)azetidine
• Synonyms: 1-(3-chloro-5-fluoro-4-methoxybenzyl)-3-(3-methoxyphenoxy)azetidine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.92
• LOG S: -3.25
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 0

JChem

• Molar Refractivity: 90.8017 cm^3
• Polarizability: 35.378532 Å^3
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.698793
• LogD (pH = 7.4): 3.8755476
• Log P: 3.8783383