(5-{[1-(4-ethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}furan-2-yl)methanol

• ChemBase ID: 523243
• Molecular Formular: C25H26N2O3
• Molecular Mass: 402.48554
• Monoisotopic Mass: 402.1943427
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ccc(cc1)OCC)Cc1oc(cc1)CO
• Canonical SMILES: CCOc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)Cc1ccc(o1)CO
• InChI: InChI=1S/C25H26N2O3/c1-2-29-18-9-7-17(8-10-18)25-24-22(21-5-3-4-6-23(21)26-24)13-14-27(25)15-19-11-12-20(16-28)30-19/h3-12,25-26,28H,2,13-16H2,1H3
• InChIKey: ZROSDOXOLSFRIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-{[1-(4-ethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}furan-2-yl)methanol
• IUPAC Traditional name: (5-{[1-(4-ethoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}furan-2-yl)methanol
• Synonyms: (5-{[1-(4-ethoxyphenyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]methyl}-2-furyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.72476
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3458972
• LogD (pH = 7.4): 3.8803985
• Log P: 3.8940423
• Molar Refractivity: 118.0658 cm^3
• Polarizability: 46.497887 Å^3
• Polar Surface Area: 61.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.16
• LOG S: -4.99
• Polar Surface Area: 61.63 Å^2
• Rotatable Bonds: 4