[(2-chloro-6-fluorophenyl)methyl]({[2-(2-methoxyphenoxy)pyridin-3-yl]methyl})amine

• ChemBase ID: 684932
• Molecular Formular: C20H18ClFN2O2
• Molecular Mass: 372.8205232
• Monoisotopic Mass: 372.10408373
• SMILES: c1(Oc2c(OC)cccc2)c(CNCc2c(Cl)cccc2F)cccn1
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNCc1c(F)cccc1Cl
• InChI: InChI=1S/C20H18ClFN2O2/c1-25-18-9-2-3-10-19(18)26-20-14(6-5-11-24-20)12-23-13-15-16(21)7-4-8-17(15)22/h2-11,23H,12-13H2,1H3
• InChIKey: IGQOGCUIZZWANW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-chloro-6-fluorophenyl)methyl]({[2-(2-methoxyphenoxy)pyridin-3-yl]methyl})amine
• IUPAC Traditional name: [(2-chloro-6-fluorophenyl)methyl]({[2-(2-methoxyphenoxy)pyridin-3-yl]methyl})amine
• Synonyms: (2-chloro-6-fluorobenzyl){[2-(2-methoxyphenoxy)-3-pyridinyl]methyl}amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0360038
• LogD (pH = 7.4): 4.5139885
• Log P: 4.722215
• Molar Refractivity: 99.8004 cm^3
• Polarizability: 38.608818 Å^3
• Polar Surface Area: 43.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.69
• LOG S: -4.46
• Polar Surface Area: 43.38 Å^2
• Rotatable Bonds: 6