2-[3-({1-tert-butyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}methyl)phenoxy]ethan-1-ol

• ChemBase ID: 527712
• Molecular Formular: C24H30N2O2
• Molecular Mass: 378.5072
• Monoisotopic Mass: 378.23072821
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2C(C)(C)C)Cc1cc(OCCO)ccc1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCc2c(C1C(C)(C)C)[nH]c1c2cccc1
• InChI: InChI=1S/C24H30N2O2/c1-24(2,3)23-22-20(19-9-4-5-10-21(19)25-22)11-12-26(23)16-17-7-6-8-18(15-17)28-14-13-27/h4-10,15,23,25,27H,11-14,16H2,1-3H3
• InChIKey: GKZDENFXPRRSGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-({1-tert-butyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}methyl)phenoxy]ethan-1-ol
• IUPAC Traditional name: 2-[3-({1-tert-butyl-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}methyl)phenoxy]ethanol
• Synonyms: 2-{3-[(1-tert-butyl-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl)methyl]phenoxy}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.079002
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.765766
• LogD (pH = 7.4): 4.292622
• Log P: 4.532065
• Molar Refractivity: 114.0549 cm^3
• Polarizability: 45.61292 Å^3
• Polar Surface Area: 48.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.91
• LOG S: -4.04
• Polar Surface Area: 48.49 Å^2
• Rotatable Bonds: 6