2-(2-ethoxyacetyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase ID: 616163
• Molecular Formular: C16H20N4O4S2
• Molecular Mass: 396.4844
• Monoisotopic Mass: 396.09259714
• SMILES: S(=O)(=O)(Nc1sc(nn1)C)c1cc2CN(C(=O)COCC)CCc2cc1
• Canonical SMILES: CCOCC(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)Nc1nnc(s1)C
• InChI: InChI=1S/C16H20N4O4S2/c1-3-24-10-15(21)20-7-6-12-4-5-14(8-13(12)9-20)26(22,23)19-16-18-17-11(2)25-16/h4-5,8H,3,6-7,9-10H2,1-2H3,(H,18,19)
• InChIKey: OFGJAJQFMLDOJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-ethoxyacetyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC Traditional name: 2-(2-ethoxyacetyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• Synonyms: 2-(ethoxyacetyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.5729685
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.4030562
• LogD (pH = 7.4): -0.20625639
• Log P: 0.43413794
• Molar Refractivity: 99.4609 cm^3
• Polarizability: 38.066456 Å^3
• Polar Surface Area: 101.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.18
• LOG S: -3.1
• Polar Surface Area: 101.49 Å^2
• Rotatable Bonds: 5