N-[2-(2H-1,3-benzodioxole-5-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-2-chlorobenzamide

• ChemBase ID: 536295
• Molecular Formular: C24H19ClN2O4
• Molecular Mass: 434.87166
• Monoisotopic Mass: 434.10333478
• SMILES: N1(C(=O)c2cc3c(OCO3)cc2)Cc2c(CC1)ccc(NC(=O)c1c(Cl)cccc1)c2
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)N1CCc2c(C1)cc(cc2)NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C24H19ClN2O4/c25-20-4-2-1-3-19(20)23(28)26-18-7-5-15-9-10-27(13-17(15)11-18)24(29)16-6-8-21-22(12-16)31-14-30-21/h1-8,11-12H,9-10,13-14H2,(H,26,28)
• InChIKey: RMLOAAKAYAKUSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.197893
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.3547626
• LogD (pH = 7.4): 4.354762
• Log P: 4.354763
• Molar Refractivity: 118.9572 cm^3
• Polarizability: 44.519688 Å^3
• Polar Surface Area: 67.87 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: 3.48
• LOG S: -5.7
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 3