1-(diethylamino)-3-[4-({[2-(3-fluorophenyl)ethyl]amino}methyl)-2-methoxyphenoxy]propan-2-ol

• ChemBase ID: 686587
• Molecular Formular: C23H33FN2O3
• Molecular Mass: 404.5181232
• Monoisotopic Mass: 404.24752115
• SMILES: c1(c(OCC(CN(CC)CC)O)ccc(c1)CNCCc1cc(F)ccc1)OC
• Canonical SMILES: CCN(CC(COc1ccc(cc1OC)CNCCc1cccc(c1)F)O)CC
• InChI: InChI=1S/C23H33FN2O3/c1-4-26(5-2)16-21(27)17-29-22-10-9-19(14-23(22)28-3)15-25-12-11-18-7-6-8-20(24)13-18/h6-10,13-14,21,25,27H,4-5,11-12,15-17H2,1-3H3
• InChIKey: SPNCGRYXOZPYQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(diethylamino)-3-[4-({[2-(3-fluorophenyl)ethyl]amino}methyl)-2-methoxyphenoxy]propan-2-ol
• IUPAC Traditional name: 1-(diethylamino)-3-[4-({[2-(3-fluorophenyl)ethyl]amino}methyl)-2-methoxyphenoxy]propan-2-ol
• Synonyms: 1-(diethylamino)-3-[4-({[2-(3-fluorophenyl)ethyl]amino}methyl)-2-methoxyphenoxy]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079093
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.013829
• LogD (pH = 7.4): -0.49249375
• Log P: 3.4740138
• Molar Refractivity: 115.2952 cm^3
• Polarizability: 44.774094 Å^3
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.74
• LOG S: -3.31
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 9