2-(2-methoxyacetyl)-N-(2-phenoxyethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase ID: 561817
• Molecular Formular: C20H24N2O5S
• Molecular Mass: 404.47996
• Monoisotopic Mass: 404.14059288
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)COC)CCc2cc1)NCCOc1ccccc1
• Canonical SMILES: COCC(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)NCCOc1ccccc1
• InChI: InChI=1S/C20H24N2O5S/c1-26-15-20(23)22-11-9-16-7-8-19(13-17(16)14-22)28(24,25)21-10-12-27-18-5-3-2-4-6-18/h2-8,13,21H,9-12,14-15H2,1H3
• InChIKey: LIUKOZVHUSXXBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyacetyl)-N-(2-phenoxyethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC Traditional name: 2-(2-methoxyacetyl)-N-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• Synonyms: 2-(methoxyacetyl)-N-(2-phenoxyethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.108104
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4810508
• LogD (pH = 7.4): 1.4803076
• Log P: 1.4810604
• Molar Refractivity: 106.2417 cm^3
• Polarizability: 41.800636 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.18
• LOG S: -4.01
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 7