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

• ChemBase ID: 849377
• Molecular Formular: C19H25N3O5S
• Molecular Mass: 407.4839
• Monoisotopic Mass: 407.15149192
• SMILES: S(=O)(=O)(Nc1noc(c1)C)c1cc2CN(C(=O)C(CC(C)C)O)CCc2cc1
• Canonical SMILES: CC(CC(C(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)Nc1noc(c1)C)O)C
• InChI: InChI=1S/C19H25N3O5S/c1-12(2)8-17(23)19(24)22-7-6-14-4-5-16(10-15(14)11-22)28(25,26)21-18-9-13(3)27-20-18/h4-5,9-10,12,17,23H,6-8,11H2,1-3H3,(H,20,21)
• InChIKey: LQAIDXJYAFJOPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.8259053
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6880907
• LogD (pH = 7.4): 0.9701524
• Log P: 1.8332813
• Molar Refractivity: 105.7886 cm^3
• Polarizability: 40.686035 Å^3
• Polar Surface Area: 112.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.32
• LOG S: -4.15
• Polar Surface Area: 112.74 Å^2
• Rotatable Bonds: 5