2-(butane-1-sulfonyl)-N-(5-methyl-1,2-oxazol-3-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase ID: 656775
• Molecular Formular: C17H23N3O5S2
• Molecular Mass: 413.51162
• Monoisotopic Mass: 413.10791285
• SMILES: S(=O)(=O)(Nc1noc(c1)C)c1cc2CN(S(=O)(=O)CCCC)CCc2cc1
• Canonical SMILES: CCCCS(=O)(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)Nc1noc(c1)C
• InChI: InChI=1S/C17H23N3O5S2/c1-3-4-9-26(21,22)20-8-7-14-5-6-16(11-15(14)12-20)27(23,24)19-17-10-13(2)25-18-17/h5-6,10-11H,3-4,7-9,12H2,1-2H3,(H,18,19)
• InChIKey: ZDYFIWHIHDTLNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(butane-1-sulfonyl)-N-(5-methyl-1,2-oxazol-3-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC Traditional name: 2-(butane-1-sulfonyl)-N-(5-methyl-1,2-oxazol-3-yl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• Synonyms: 2-(butylsulfonyl)-N-(5-methylisoxazol-3-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.825685
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6535321
• LogD (pH = 7.4): 0.9356178
• Log P: 1.798782
• Molar Refractivity: 103.5173 cm^3
• Polarizability: 40.51242 Å^3
• Polar Surface Area: 109.58 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: 3.0
• LOG S: -4.78
• Polar Surface Area: 109.58 Å^2
• Rotatable Bonds: 5