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

• ChemBase ID: 835745
• Molecular Formular: C19H25N3O5S
• Molecular Mass: 407.4839
• Monoisotopic Mass: 407.15149192
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)C(OC)CC)CC2)cc1)NCc1noc(c1)C
• Canonical SMILES: CCC(C(=O)N1CCc2c(C1)ccc(c2)S(=O)(=O)NCc1noc(c1)C)OC
• InChI: InChI=1S/C19H25N3O5S/c1-4-18(26-3)19(23)22-8-7-14-10-17(6-5-15(14)12-22)28(24,25)20-11-16-9-13(2)27-21-16/h5-6,9-10,18,20H,4,7-8,11-12H2,1-3H3
• InChIKey: AGAGJOHKXTVCCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.109615
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2983384
• LogD (pH = 7.4): 1.297599
• Log P: 1.2983491
• Molar Refractivity: 105.3895 cm^3
• Polarizability: 40.76175 Å^3
• Polar Surface Area: 101.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.24
• LOG S: -3.23
• Polar Surface Area: 101.74 Å^2
• Rotatable Bonds: 6