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

• ChemBase ID: 532442
• Molecular Formular: C20H21ClN2O4S
• Molecular Mass: 420.90974
• Monoisotopic Mass: 420.09105584
• SMILES: S(=O)(=O)(N1Cc2c(CC1)ccc(NC(=O)C1OCCC1)c2)c1ccc(cc1)Cl
• Canonical SMILES: O=C(C1CCCO1)Nc1ccc2c(c1)CN(CC2)S(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C20H21ClN2O4S/c21-16-4-7-18(8-5-16)28(25,26)23-10-9-14-3-6-17(12-15(14)13-23)22-20(24)19-2-1-11-27-19/h3-8,12,19H,1-2,9-11,13H2,(H,22,24)
• InChIKey: MCVZMPLCRGXDNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.800299
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0763776
• LogD (pH = 7.4): 3.076376
• Log P: 3.0763776
• Molar Refractivity: 109.339 cm^3
• Polarizability: 42.27605 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.37
• LOG S: -4.93
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 3