2-chloro-N-[2-(1,3-thiazole-5-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]benzamide

• ChemBase ID: 314808
• Molecular Formular: C20H16ClN3O2S
• Molecular Mass: 397.87794
• Monoisotopic Mass: 397.06517545
• SMILES: N1(C(=O)c2scnc2)Cc2c(CC1)ccc(NC(=O)c1c(Cl)cccc1)c2
• Canonical SMILES: O=C(c1ccccc1Cl)Nc1ccc2c(c1)CN(CC2)C(=O)c1cncs1
• InChI: InChI=1S/C20H16ClN3O2S/c21-17-4-2-1-3-16(17)19(25)23-15-6-5-13-7-8-24(11-14(13)9-15)20(26)18-10-22-12-27-18/h1-6,9-10,12H,7-8,11H2,(H,23,25)
• InChIKey: ZTXLASPIRUZMMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[2-(1,3-thiazole-5-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]benzamide
• IUPAC Traditional name: 2-chloro-N-[2-(1,3-thiazole-5-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
• Synonyms: 2-chloro-N-[2-(1,3-thiazol-5-ylcarbonyl)-1,2,3,4-tetrahydro-7-isoquinolinyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.197892
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.522757
• LogD (pH = 7.4): 3.5227609
• Log P: 3.5227616
• Molar Refractivity: 108.1828 cm^3
• Polarizability: 39.868195 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.4
• LOG S: -5.56
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 3