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

• ChemBase ID: 636792
• Molecular Formular: C21H17ClN2O2S
• Molecular Mass: 396.88988
• Monoisotopic Mass: 396.06992647
• SMILES: N1(C(=O)c2cscc2)Cc2c(CC1)ccc(NC(=O)c1c(Cl)cccc1)c2
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)NC(=O)c1ccccc1Cl)c1ccsc1
• InChI: InChI=1S/C21H17ClN2O2S/c22-19-4-2-1-3-18(19)20(25)23-17-6-5-14-7-9-24(12-16(14)11-17)21(26)15-8-10-27-13-15/h1-6,8,10-11,13H,7,9,12H2,(H,23,25)
• InChIKey: OMWAROBCQBELID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.197893
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.5119715
• LogD (pH = 7.4): 4.5119705
• Log P: 4.5119715
• Molar Refractivity: 110.2961 cm^3
• Polarizability: 40.71321 Å^3
• Polar Surface Area: 49.41 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: 3.45
• LOG S: -6.13
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3