N-[2-(dimethylsulfamoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxolane-2-carboxamide

• ChemBase ID: 772512
• Molecular Formular: C16H23N3O4S
• Molecular Mass: 353.43652
• Monoisotopic Mass: 353.14092723
• SMILES: S(=O)(=O)(N1Cc2c(CC1)ccc(NC(=O)C1OCCC1)c2)N(C)C
• Canonical SMILES: O=C(C1CCCO1)Nc1ccc2c(c1)CN(CC2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C16H23N3O4S/c1-18(2)24(21,22)19-8-7-12-5-6-14(10-13(12)11-19)17-16(20)15-4-3-9-23-15/h5-6,10,15H,3-4,7-9,11H2,1-2H3,(H,17,20)
• InChIKey: FKUBOYDOGUTYQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylsulfamoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxolane-2-carboxamide
• IUPAC Traditional name: N-[2-(dimethylsulfamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide
• Synonyms: N-{2-[(dimethylamino)sulfonyl]-1,2,3,4-tetrahydro-7-isoquinolinyl}tetrahydro-2-furancarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.800266
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.3491032
• LogD (pH = 7.4): 0.34910288
• Log P: 0.34910455
• Molar Refractivity: 92.9533 cm^3
• Polarizability: 36.05424 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.41
• LOG S: -3.98
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 2