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

• ChemBase ID: 548751
• Molecular Formular: C19H23N3O5S
• Molecular Mass: 405.46802
• Monoisotopic Mass: 405.13584185
• SMILES: S(=O)(=O)(Nc1noc(c1)C)c1cc2CN(C(=O)C3CCOCC3)CCc2cc1
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)S(=O)(=O)Nc1noc(c1)C)C1CCOCC1
• InChI: InChI=1S/C19H23N3O5S/c1-13-10-18(20-27-13)21-28(24,25)17-3-2-14-4-7-22(12-16(14)11-17)19(23)15-5-8-26-9-6-15/h2-3,10-11,15H,4-9,12H2,1H3,(H,20,21)
• InChIKey: YNRVTOWPPRGRHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-methyl-1,2-oxazol-3-yl)-2-(oxane-4-carbonyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC Traditional name: N-(5-methyl-1,2-oxazol-3-yl)-2-(oxane-4-carbonyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• Synonyms: N-(5-methylisoxazol-3-yl)-2-(tetrahydro-2H-pyran-4-ylcarbonyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.825906
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1034698
• LogD (pH = 7.4): 0.38553256
• Log P: 1.2486608
• Molar Refractivity: 104.6696 cm^3
• Polarizability: 40.04242 Å^3
• Polar Surface Area: 101.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.47
• LOG S: -3.41
• Polar Surface Area: 101.74 Å^2
• Rotatable Bonds: 3