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

• ChemBase ID: 610690
• Molecular Formular: C16H20N4O4S2
• Molecular Mass: 396.4844
• Monoisotopic Mass: 396.09259714
• SMILES: S(=O)(=O)(Nc1sc(nn1)C)c1cc2CN(C(=O)CCOC)CCc2cc1
• Canonical SMILES: COCCC(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)Nc1nnc(s1)C
• InChI: InChI=1S/C16H20N4O4S2/c1-11-17-18-16(25-11)19-26(22,23)14-4-3-12-5-7-20(10-13(12)9-14)15(21)6-8-24-2/h3-4,9H,5-8,10H2,1-2H3,(H,18,19)
• InChIKey: MVZCXVLQNZWIGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxypropanoyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC Traditional name: 2-(3-methoxypropanoyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• Synonyms: 2-(3-methoxypropanoyl)-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): 0.28326097
• LogD (pH = 7.4): -0.32605156
• Log P: 0.31434274
• Molar Refractivity: 99.4117 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: 0.76
• LOG S: -2.74
• Polar Surface Area: 101.49 Å^2
• Rotatable Bonds: 5