2-chloro-N-(2-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-1,2,3,4-tetrahydroisoquinolin-7-yl)benzamide

• ChemBase ID: 577956
• Molecular Formular: C22H17ClN4O2S
• Molecular Mass: 436.91398
• Monoisotopic Mass: 436.07607448
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1Cc2c(CC1)ccc(NC(=O)c1c(Cl)cccc1)c2
• Canonical SMILES: O=C(c1cn2c(n1)scc2)N1CCc2c(C1)cc(cc2)NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C22H17ClN4O2S/c23-18-4-2-1-3-17(18)20(28)24-16-6-5-14-7-8-26(12-15(14)11-16)21(29)19-13-27-9-10-30-22(27)25-19/h1-6,9-11,13H,7-8,12H2,(H,24,28)
• InChIKey: YDSUQNBHRWNAOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-1,2,3,4-tetrahydroisoquinolin-7-yl)benzamide
• IUPAC Traditional name: 2-chloro-N-(2-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
• Synonyms: 2-chloro-N-[2-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-1,2,3,4-tetrahydro-7-isoquinolinyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.19789
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.937353
• LogD (pH = 7.4): 3.9373837
• Log P: 3.9373846
• Molar Refractivity: 130.2727 cm^3
• Polarizability: 43.731106 Å^3
• Polar Surface Area: 66.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.83
• LOG S: -6.59
• Polar Surface Area: 66.71 Å^2
• Rotatable Bonds: 3