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

• ChemBase ID: 769421
• Molecular Formular: C24H25N3OS
• Molecular Mass: 403.5398
• Monoisotopic Mass: 403.17183344
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ccc(cc1)OCC)Cc1sc(nc1)C
• Canonical SMILES: CCOc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)Cc1cnc(s1)C
• InChI: InChI=1S/C24H25N3OS/c1-3-28-18-10-8-17(9-11-18)24-23-21(20-6-4-5-7-22(20)26-23)12-13-27(24)15-19-14-25-16(2)29-19/h4-11,14,24,26H,3,12-13,15H2,1-2H3
• InChIKey: LHBHEYIRBCWLCH-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}-2-methyl-1,3-thiazole
• IUPAC Traditional name: 5-{[1-(4-ethoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-2-methyl-1,3-thiazole
• Synonyms: 1-(4-ethoxyphenyl)-2-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.27155
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0169864
• LogD (pH = 7.4): 4.580442
• Log P: 4.5954413
• Molar Refractivity: 118.4147 cm^3
• Polarizability: 46.71863 Å^3
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.87
• LOG S: -5.69
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 3