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

• ChemBase ID: 768695
• Molecular Formular: C19H19N5O4S
• Molecular Mass: 413.45026
• Monoisotopic Mass: 413.11577511
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)c3nnccc3)CC2)cc1)NCc1noc(c1)C
• Canonical SMILES: Cc1onc(c1)CNS(=O)(=O)c1ccc2c(c1)CCN(C2)C(=O)c1cccnn1
• InChI: InChI=1S/C19H19N5O4S/c1-13-9-16(23-28-13)11-21-29(26,27)17-5-4-15-12-24(8-6-14(15)10-17)19(25)18-3-2-7-20-22-18/h2-5,7,9-10,21H,6,8,11-12H2,1H3
• InChIKey: BZKYSFSANYAMAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.1096115
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.4237541
• LogD (pH = 7.4): 0.42301625
• Log P: 0.42376637
• Molar Refractivity: 107.9231 cm^3
• Polarizability: 40.32554 Å^3
• Polar Surface Area: 118.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.87
• LOG S: -2.78
• Polar Surface Area: 118.29 Å^2
• Rotatable Bonds: 4