2-(2-methoxyacetyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase ID: 518940
• Molecular Formular: C17H21N3O4S2
• Molecular Mass: 395.49634
• Monoisotopic Mass: 395.09734817
• SMILES: S(=O)(=O)(N(Cc1nccs1)C)c1cc2CN(C(=O)COC)CCc2cc1
• Canonical SMILES: COCC(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)N(Cc1nccs1)C
• InChI: InChI=1S/C17H21N3O4S2/c1-19(11-16-18-6-8-25-16)26(22,23)15-4-3-13-5-7-20(10-14(13)9-15)17(21)12-24-2/h3-4,6,8-9H,5,7,10-12H2,1-2H3
• InChIKey: YTCGZGPBVXIEOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.78996
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.5169336
• LogD (pH = 7.4): 0.5171168
• Log P: 0.5171191
• Molar Refractivity: 99.7342 cm^3
• Polarizability: 38.961006 Å^3
• Polar Surface Area: 79.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.0
• LOG S: -3.79
• Polar Surface Area: 79.81 Å^2
• Rotatable Bonds: 5