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

• ChemBase ID: 602714
• Molecular Formular: C17H22N4O4S2
• Molecular Mass: 410.51098
• Monoisotopic Mass: 410.1082472
• SMILES: S(=O)(=O)(Nc1sc(nn1)C)c1cc2CN(C(=O)C(OC)CC)CCc2cc1
• Canonical SMILES: CCC(C(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)Nc1nnc(s1)C)OC
• InChI: InChI=1S/C17H22N4O4S2/c1-4-15(25-3)16(22)21-8-7-12-5-6-14(9-13(12)10-21)27(23,24)20-17-19-18-11(2)26-17/h5-6,9,15H,4,7-8,10H2,1-3H3,(H,19,20)
• InChIKey: ZMXXOCJWOKMHPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxybutanoyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC Traditional name: 2-(2-methoxybutanoyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• Synonyms: 2-(2-methoxybutanoyl)-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): 1.1375349
• LogD (pH = 7.4): 0.52822226
• Log P: 1.1686167
• Molar Refractivity: 103.7302 cm^3
• Polarizability: 39.8921 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: 1.52
• LOG S: -3.49
• Polar Surface Area: 101.49 Å^2
• Rotatable Bonds: 5