1-(4-{[(2,1,3-benzoxadiazol-5-ylmethyl)amino]methyl}phenoxy)-3-[benzyl(methyl)amino]propan-2-ol

• ChemBase ID: 866096
• Molecular Formular: C25H28N4O3
• Molecular Mass: 432.51482
• Monoisotopic Mass: 432.21614078
• SMILES: c12c(non1)ccc(c2)CNCc1ccc(OCC(CN(Cc2ccccc2)C)O)cc1
• Canonical SMILES: OC(CN(Cc1ccccc1)C)COc1ccc(cc1)CNCc1ccc2c(c1)non2
• InChI: InChI=1S/C25H28N4O3/c1-29(16-20-5-3-2-4-6-20)17-22(30)18-31-23-10-7-19(8-11-23)14-26-15-21-9-12-24-25(13-21)28-32-27-24/h2-13,22,26,30H,14-18H2,1H3
• InChIKey: ZKUWFFLABLZCLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[(2,1,3-benzoxadiazol-5-ylmethyl)amino]methyl}phenoxy)-3-[benzyl(methyl)amino]propan-2-ol
• IUPAC Traditional name: 1-(4-{[(2,1,3-benzoxadiazol-5-ylmethyl)amino]methyl}phenoxy)-3-[benzyl(methyl)amino]propan-2-ol
• Synonyms: 1-(4-{[(2,1,3-benzoxadiazol-5-ylmethyl)amino]methyl}phenoxy)-3-[benzyl(methyl)amino]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079035
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.337031
• LogD (pH = 7.4): 0.9517586
• Log P: 3.5612018
• Molar Refractivity: 125.0528 cm^3
• Polarizability: 49.406815 Å^3
• Polar Surface Area: 83.65 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 3.33
• LOG S: -3.04
• Polar Surface Area: 83.65 Å^2
• Rotatable Bonds: 11