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

• ChemBase ID: 349992
• Molecular Formular: C21H24N2O4S
• Molecular Mass: 400.49126
• Monoisotopic Mass: 400.14567826
• SMILES: S(=O)(=O)(N1Cc2c(CC1)ccc(NC(=O)C1OCCC1)c2)c1ccc(cc1)C
• Canonical SMILES: O=C(C1CCCO1)Nc1ccc2c(c1)CN(CC2)S(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C21H24N2O4S/c1-15-4-8-19(9-5-15)28(25,26)23-11-10-16-6-7-18(13-17(16)14-23)22-21(24)20-3-2-12-27-20/h4-9,13,20H,2-3,10-12,14H2,1H3,(H,22,24)
• InChIKey: NFHNNPLXUOPCSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methylbenzenesulfonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxolane-2-carboxamide
• IUPAC Traditional name: N-[2-(4-methylbenzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide
• Synonyms: N-{2-[(4-methylphenyl)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): 2.9857543
• LogD (pH = 7.4): 2.9857526
• Log P: 2.9857543
• Molar Refractivity: 109.5754 cm^3
• Polarizability: 42.12935 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: 3.15
• LOG S: -4.74
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 3