[2-(2-{[2-(4-fluorophenyl)morpholin-4-yl]methyl}-6-methoxyphenoxy)ethyl]dimethylamine

• ChemBase ID: 691528
• Molecular Formular: C22H29FN2O3
• Molecular Mass: 388.4756632
• Monoisotopic Mass: 388.21622102
• SMILES: c1(c(c(OC)ccc1)OCCN(C)C)CN1CC(c2ccc(cc2)F)OCC1
• Canonical SMILES: COc1cccc(c1OCCN(C)C)CN1CCOC(C1)c1ccc(cc1)F
• InChI: InChI=1S/C22H29FN2O3/c1-24(2)11-13-28-22-18(5-4-6-20(22)26-3)15-25-12-14-27-21(16-25)17-7-9-19(23)10-8-17/h4-10,21H,11-16H2,1-3H3
• InChIKey: IXIXIZCLWDTXSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(2-{[2-(4-fluorophenyl)morpholin-4-yl]methyl}-6-methoxyphenoxy)ethyl]dimethylamine
• IUPAC Traditional name: [2-(2-{[2-(4-fluorophenyl)morpholin-4-yl]methyl}-6-methoxyphenoxy)ethyl]dimethylamine
• Synonyms: 2-(2-{[2-(4-fluorophenyl)morpholin-4-yl]methyl}-6-methoxyphenoxy)-N,N-dimethylethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.58803195
• LogD (pH = 7.4): 1.9784431
• Log P: 3.3263862
• Molar Refractivity: 109.1199 cm^3
• Polarizability: 42.35032 Å^3
• Polar Surface Area: 34.17 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.82
• LOG S: -3.43
• Polar Surface Area: 34.17 Å^2
• Rotatable Bonds: 8