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

• ChemBase ID: 411152
• Molecular Formular: C20H17ClN4O2S
• Molecular Mass: 412.89258
• Monoisotopic Mass: 412.07607448
• SMILES: c1(C(=O)N2Cc3c(CC2)ccc(NC(=O)c2c(Cl)cccc2)c3)c(nns1)C
• Canonical SMILES: O=C(c1ccccc1Cl)Nc1ccc2c(c1)CN(CC2)C(=O)c1snnc1C
• InChI: InChI=1S/C20H17ClN4O2S/c1-12-18(28-24-23-12)20(27)25-9-8-13-6-7-15(10-14(13)11-25)22-19(26)16-4-2-3-5-17(16)21/h2-7,10H,8-9,11H2,1H3,(H,22,26)
• InChIKey: WYAGYYCRXWUNFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.12
• LOG S: -5.64
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1

JChem

• Molar Refractivity: 111.8639 cm^3
• Polarizability: 40.804733 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.197892
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5840764
• LogD (pH = 7.4): 3.584076
• Log P: 3.5840766