2-(4-fluorophenyl)-1-[(3,4,5-trimethoxyphenyl)methyl]azetidine

• ChemBase ID: 738178
• Molecular Formular: C19H22FNO3
• Molecular Mass: 331.3812832
• Monoisotopic Mass: 331.15837179
• SMILES: N1(C(CC1)c1ccc(cc1)F)Cc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(CN2CCC2c2ccc(cc2)F)cc(c1OC)OC
• InChI: InChI=1S/C19H22FNO3/c1-22-17-10-13(11-18(23-2)19(17)24-3)12-21-9-8-16(21)14-4-6-15(20)7-5-14/h4-7,10-11,16H,8-9,12H2,1-3H3
• InChIKey: BXCOCXDWDXYSEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)-1-[(3,4,5-trimethoxyphenyl)methyl]azetidine
• IUPAC Traditional name: 2-(4-fluorophenyl)-1-[(3,4,5-trimethoxyphenyl)methyl]azetidine
• Synonyms: 2-(4-fluorophenyl)-1-(3,4,5-trimethoxybenzyl)azetidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9573652
• LogD (pH = 7.4): 3.1636522
• Log P: 3.2570057
• Molar Refractivity: 91.3859 cm^3
• Polarizability: 35.291252 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: 2.42
• LOG S: -2.67
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 6