1-[1-(2-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-(1,3-thiazol-4-yl)ethan-1-one

• ChemBase ID: 578869
• Molecular Formular: C22H18FN3OS
• Molecular Mass: 391.4612232
• Monoisotopic Mass: 391.11546143
• SMILES: c12C(N(C(=O)Cc3ncsc3)CCc1c1c([nH]2)cccc1)c1c(F)cccc1
• Canonical SMILES: O=C(N1CCc2c(C1c1ccccc1F)[nH]c1c2cccc1)Cc1cscn1
• InChI: InChI=1S/C22H18FN3OS/c23-18-7-3-1-6-17(18)22-21-16(15-5-2-4-8-19(15)25-21)9-10-26(22)20(27)11-14-12-28-13-24-14/h1-8,12-13,22,25H,9-11H2
• InChIKey: LFMMEJMRAFKDAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-(1,3-thiazol-4-yl)ethan-1-one
• IUPAC Traditional name: 1-[1-(2-fluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-(1,3-thiazol-4-yl)ethanone
• Synonyms: 1-(2-fluorophenyl)-2-(1,3-thiazol-4-ylacetyl)-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.177951
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.005914
• LogD (pH = 7.4): 4.006111
• Log P: 4.0061135
• Molar Refractivity: 107.203 cm^3
• Polarizability: 41.814396 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.41
• LOG S: -5.92
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3