2-(3-{[({2-[benzyl(methyl)amino]-2,3-dihydro-1H-inden-2-yl}methyl)amino]methyl}phenoxy)ethan-1-ol

• ChemBase ID: 546925
• Molecular Formular: C27H32N2O2
• Molecular Mass: 416.55518
• Monoisotopic Mass: 416.24637827
• SMILES: C1(N(Cc2ccccc2)C)(Cc2c(C1)cccc2)CNCc1cc(OCCO)ccc1
• Canonical SMILES: OCCOc1cccc(c1)CNCC1(Cc2c(C1)cccc2)N(Cc1ccccc1)C
• InChI: InChI=1S/C27H32N2O2/c1-29(20-22-8-3-2-4-9-22)27(17-24-11-5-6-12-25(24)18-27)21-28-19-23-10-7-13-26(16-23)31-15-14-30/h2-13,16,28,30H,14-15,17-21H2,1H3
• InChIKey: OVHBYDAQTUSOMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{[({2-[benzyl(methyl)amino]-2,3-dihydro-1H-inden-2-yl}methyl)amino]methyl}phenoxy)ethan-1-ol
• IUPAC Traditional name: 2-(3-{[({2-[benzyl(methyl)amino]-1,3-dihydroinden-2-yl}methyl)amino]methyl}phenoxy)ethanol
• Synonyms: 2-(3-{[({2-[benzyl(methyl)amino]-2,3-dihydro-1H-inden-2-yl}methyl)amino]methyl}phenoxy)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.102175
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7659842
• LogD (pH = 7.4): 2.1064508
• Log P: 4.4634976
• Molar Refractivity: 126.9302 cm^3
• Polarizability: 49.604652 Å^3
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.76
• LOG S: -3.96
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 10