1-(azepan-1-yl)-3-[2-methoxy-4-({[2-(pyridin-3-yloxy)ethyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase ID: 634734
• Molecular Formular: C24H35N3O4
• Molecular Mass: 429.5524
• Monoisotopic Mass: 429.26275662
• SMILES: N1(CC(COc2c(cc(cc2)CNCCOc2cnccc2)OC)O)CCCCCC1
• Canonical SMILES: COc1cc(CNCCOc2cccnc2)ccc1OCC(CN1CCCCCC1)O
• InChI: InChI=1S/C24H35N3O4/c1-29-24-15-20(16-26-11-14-30-22-7-6-10-25-17-22)8-9-23(24)31-19-21(28)18-27-12-4-2-3-5-13-27/h6-10,15,17,21,26,28H,2-5,11-14,16,18-19H2,1H3
• InChIKey: VGQLFCIRYJHIGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079027
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -4.0451202
• LogD (pH = 7.4): -1.0068979
• Log P: 2.3258736
• Molar Refractivity: 121.3523 cm^3
• Polarizability: 47.935635 Å^3
• Polar Surface Area: 76.08 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 3.17
• LOG S: -2.71
• Polar Surface Area: 76.08 Å^2
• Rotatable Bonds: 11