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

• ChemBase ID: 314693
• Molecular Formular: C17H23N3O5S2
• Molecular Mass: 413.51162
• Monoisotopic Mass: 413.10791285
• SMILES: S(=O)(=O)(N1Cc2c(cc(S(=O)(=O)NCc3noc(c3)C)cc2)CC1)C(C)C
• Canonical SMILES: Cc1onc(c1)CNS(=O)(=O)c1ccc2c(c1)CCN(C2)S(=O)(=O)C(C)C
• InChI: InChI=1S/C17H23N3O5S2/c1-12(2)27(23,24)20-7-6-14-9-17(5-4-15(14)11-20)26(21,22)18-10-16-8-13(3)25-19-16/h4-5,8-9,12,18H,6-7,10-11H2,1-3H3
• InChIKey: WZLUKIVHTSYOKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.109256
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.95397353
• LogD (pH = 7.4): 0.9532335
• Log P: 0.9539842
• Molar Refractivity: 102.9342 cm^3
• Polarizability: 40.51862 Å^3
• Polar Surface Area: 109.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.45
• LOG S: -3.45
• Polar Surface Area: 109.58 Å^2
• Rotatable Bonds: 4