N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-(propane-1-sulfonyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

• ChemBase ID: 778772
• Molecular Formular: C17H23N3O5S2
• Molecular Mass: 413.51162
• Monoisotopic Mass: 413.10791285
• SMILES: S(=O)(=O)(c1cc2c(CN(S(=O)(=O)CCC)CC2)cc1)NCc1noc(c1)C
• Canonical SMILES: CCCS(=O)(=O)N1CCc2c(C1)ccc(c2)S(=O)(=O)NCc1noc(c1)C
• InChI: InChI=1S/C17H23N3O5S2/c1-3-8-26(21,22)20-7-6-14-10-17(5-4-15(14)12-20)27(23,24)18-11-16-9-13(2)25-19-16/h4-5,9-10,18H,3,6-8,11-12H2,1-2H3
• InChIKey: IKZAQVIEKPHENK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-(propane-1-sulfonyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC Traditional name: N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-(propane-1-sulfonyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• Synonyms: N-[(5-methylisoxazol-3-yl)methyl]-2-(propylsulfonyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.109256
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.90773165
• LogD (pH = 7.4): 0.90699166
• Log P: 0.9077424
• Molar Refractivity: 102.9156 cm^3
• Polarizability: 40.51862 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: 1.63
• LOG S: -3.61
• Polar Surface Area: 109.58 Å^2
• Rotatable Bonds: 5