N-(5-methyl-1,2-oxazol-3-yl)-2-[2-(propan-2-yloxy)propanoyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase ID: 819596
• Molecular Formular: C19H25N3O5S
• Molecular Mass: 407.4839
• Monoisotopic Mass: 407.15149192
• SMILES: S(=O)(=O)(Nc1noc(c1)C)c1cc2CN(C(=O)C(OC(C)C)C)CCc2cc1
• Canonical SMILES: CC(OC(C(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)Nc1noc(c1)C)C)C
• InChI: InChI=1S/C19H25N3O5S/c1-12(2)26-14(4)19(23)22-8-7-15-5-6-17(10-16(15)11-22)28(24,25)21-18-9-13(3)27-20-18/h5-6,9-10,12,14H,7-8,11H2,1-4H3,(H,20,21)
• InChIKey: PPHRTWVPCXFEAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-methyl-1,2-oxazol-3-yl)-2-[2-(propan-2-yloxy)propanoyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC Traditional name: 2-(2-isopropoxypropanoyl)-N-(5-methyl-1,2-oxazol-3-yl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• Synonyms: 2-(2-isopropoxypropanoyl)-N-(5-methylisoxazol-3-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.8259053
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.85049
• LogD (pH = 7.4): 1.1325524
• Log P: 1.9956807
• Molar Refractivity: 106.0336 cm^3
• Polarizability: 40.755505 Å^3
• Polar Surface Area: 101.74 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: 2.43
• LOG S: -4.25
• Polar Surface Area: 101.74 Å^2
• Rotatable Bonds: 5