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

• ChemBase ID: 512766
• Molecular Formular: C23H23N3OS
• Molecular Mass: 389.51322
• Monoisotopic Mass: 389.15618337
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ccc(cc1)OCC)Cc1nccs1
• Canonical SMILES: CCOc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)Cc1nccs1
• InChI: InChI=1S/C23H23N3OS/c1-2-27-17-9-7-16(8-10-17)23-22-19(18-5-3-4-6-20(18)25-22)11-13-26(23)15-21-24-12-14-28-21/h3-10,12,14,23,25H,2,11,13,15H2,1H3
• InChIKey: UUAABNWPYCBABS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(4-ethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1,3-thiazole
• IUPAC Traditional name: 2-{[1-(4-ethoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1,3-thiazole
• Synonyms: 1-(4-ethoxyphenyl)-2-(1,3-thiazol-2-ylmethyl)-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.271519
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.3020267
• LogD (pH = 7.4): 4.411513
• Log P: 4.4131036
• Molar Refractivity: 113.5169 cm^3
• Polarizability: 44.957947 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: 4.37
• LOG S: -5.12
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 3