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

• ChemBase ID: 594257
• Molecular Formular: C19H15ClN4O2S
• Molecular Mass: 398.866
• Monoisotopic Mass: 398.06042442
• SMILES: N1(C(=O)c2nsnc2)Cc2c(CC1)ccc(NC(=O)c1c(Cl)cccc1)c2
• Canonical SMILES: O=C(c1ccccc1Cl)Nc1ccc2c(c1)CN(CC2)C(=O)c1nsnc1
• InChI: InChI=1S/C19H15ClN4O2S/c20-16-4-2-1-3-15(16)18(25)22-14-6-5-12-7-8-24(11-13(12)9-14)19(26)17-10-21-27-23-17/h1-6,9-10H,7-8,11H2,(H,22,25)
• InChIKey: XXXGKHDPXHNSLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.19789
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4998312
• LogD (pH = 7.4): 3.4998307
• Log P: 3.4998312
• Molar Refractivity: 107.5945 cm^3
• Polarizability: 39.06168 Å^3
• Polar Surface Area: 75.19 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: 2.81
• LOG S: -5.31
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 3