N,N-diethyl-6-[(oxolan-3-yl)sulfamoyl]-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase ID: 332272
• Molecular Formular: C18H27N3O4S
• Molecular Mass: 381.48968
• Monoisotopic Mass: 381.17222736
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)N(CC)CC)CC2)cc1)NC1CCOC1
• Canonical SMILES: CCN(C(=O)N1CCc2c(C1)ccc(c2)S(=O)(=O)NC1COCC1)CC
• InChI: InChI=1S/C18H27N3O4S/c1-3-20(4-2)18(22)21-9-7-14-11-17(6-5-15(14)12-21)26(23,24)19-16-8-10-25-13-16/h5-6,11,16,19H,3-4,7-10,12-13H2,1-2H3
• InChIKey: LOFXLRMRAXPOFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-6-[(oxolan-3-yl)sulfamoyl]-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC Traditional name: N,N-diethyl-6-[(oxolan-3-yl)sulfamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
• Synonyms: N,N-diethyl-6-[(tetrahydrofuran-3-ylamino)sulfonyl]-3,4-dihydroisoquinoline-2(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.111519
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.73977166
• LogD (pH = 7.4): 0.7390343
• Log P: 0.73978114
• Molar Refractivity: 100.8135 cm^3
• Polarizability: 39.31748 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.67
• LOG S: -3.41
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 4