1-(diethylamino)-3-[5-({[(3-fluorophenyl)methyl]amino}methyl)-2-methoxyphenoxy]propan-2-ol

• ChemBase ID: 458433
• Molecular Formular: C22H31FN2O3
• Molecular Mass: 390.4915432
• Monoisotopic Mass: 390.23187108
• SMILES: c1(OCC(CN(CC)CC)O)c(ccc(c1)CNCc1cc(F)ccc1)OC
• Canonical SMILES: CCN(CC(COc1cc(CNCc2cccc(c2)F)ccc1OC)O)CC
• InChI: InChI=1S/C22H31FN2O3/c1-4-25(5-2)15-20(26)16-28-22-12-18(9-10-21(22)27-3)14-24-13-17-7-6-8-19(23)11-17/h6-12,20,24,26H,4-5,13-16H2,1-3H3
• InChIKey: NGUIZGTWLCFWIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(diethylamino)-3-[5-({[(3-fluorophenyl)methyl]amino}methyl)-2-methoxyphenoxy]propan-2-ol
• IUPAC Traditional name: 1-(diethylamino)-3-[5-({[(3-fluorophenyl)methyl]amino}methyl)-2-methoxyphenoxy]propan-2-ol
• Synonyms: 1-(diethylamino)-3-(5-{[(3-fluorobenzyl)amino]methyl}-2-methoxyphenoxy)-2-propanol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.8
• LOG S: -2.77
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 8

JChem

• H Donor: 2
• LogD (pH = 5.5): -3.0007236
• LogD (pH = 7.4): 0.09057656
• Log P: 3.1853526
• Molar Refractivity: 110.5402 cm^3
• Polarizability: 43.006912 Å^3
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true
• Acid pKa: 14.079082
• H Acceptors: 5