1-(diethylamino)-3-[2-methoxy-4-({[3-(pyridin-3-yloxy)propyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase ID: 740476
• Molecular Formular: C23H35N3O4
• Molecular Mass: 417.5417
• Monoisotopic Mass: 417.26275662
• SMILES: c1(c(OCC(CN(CC)CC)O)ccc(c1)CNCCCOc1cnccc1)OC
• Canonical SMILES: CCN(CC(COc1ccc(cc1OC)CNCCCOc1cccnc1)O)CC
• InChI: InChI=1S/C23H35N3O4/c1-4-26(5-2)17-20(27)18-30-22-10-9-19(14-23(22)28-3)15-24-12-7-13-29-21-8-6-11-25-16-21/h6,8-11,14,16,20,24,27H,4-5,7,12-13,15,17-18H2,1-3H3
• InChIKey: WHKYTTGICPOEGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(diethylamino)-3-[2-methoxy-4-({[3-(pyridin-3-yloxy)propyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC Traditional name: 1-(diethylamino)-3-[2-methoxy-4-({[3-(pyridin-3-yloxy)propyl]amino}methyl)phenoxy]propan-2-ol
• Synonyms: 1-(diethylamino)-3-[2-methoxy-4-({[3-(3-pyridinyloxy)propyl]amino}methyl)phenoxy]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079087
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -4.7076
• LogD (pH = 7.4): -1.9216292
• Log P: 1.8045145
• Molar Refractivity: 118.9719 cm^3
• Polarizability: 46.82272 Å^3
• Polar Surface Area: 76.08 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.86
• LOG S: -2.15
• Polar Surface Area: 76.08 Å^2
• Rotatable Bonds: 11