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

• ChemBase ID: 772467
• Molecular Formular: C22H20FN3OS
• Molecular Mass: 393.4771032
• Monoisotopic Mass: 393.1311115
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1c(cc(cc1)OC)F)Cc1nccs1
• Canonical SMILES: COc1ccc(c(c1)F)C1N(CCc2c1[nH]c1c2cccc1)Cc1nccs1
• InChI: InChI=1S/C22H20FN3OS/c1-27-14-6-7-17(18(23)12-14)22-21-16(15-4-2-3-5-19(15)25-21)8-10-26(22)13-20-24-9-11-28-20/h2-7,9,11-12,22,25H,8,10,13H2,1H3
• InChIKey: LJQOUHRZNMIVJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.269295
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.178212
• LogD (pH = 7.4): 4.1987295
• Log P: 4.1989975
• Molar Refractivity: 108.9847 cm^3
• Polarizability: 42.73306 Å^3
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.12
• LOG S: -4.76
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 3