N-[(5-methylfuran-2-yl)methyl]-2-(oxolane-2-carbonyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase ID: 692599
• Molecular Formular: C20H24N2O5S
• Molecular Mass: 404.47996
• Monoisotopic Mass: 404.14059288
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)C3OCCC3)CCc2cc1)NCc1oc(cc1)C
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)S(=O)(=O)NCc1ccc(o1)C)C1CCCO1
• InChI: InChI=1S/C20H24N2O5S/c1-14-4-6-17(27-14)12-21-28(24,25)18-7-5-15-8-9-22(13-16(15)11-18)20(23)19-3-2-10-26-19/h4-7,11,19,21H,2-3,8-10,12-13H2,1H3
• InChIKey: RARLZZUONWZSJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-methylfuran-2-yl)methyl]-2-(oxolane-2-carbonyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC Traditional name: N-[(5-methylfuran-2-yl)methyl]-2-(oxolane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• Synonyms: N-[(5-methyl-2-furyl)methyl]-2-(tetrahydrofuran-2-ylcarbonyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.094378
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4390358
• LogD (pH = 7.4): 1.4382687
• Log P: 1.4390455
• Molar Refractivity: 105.129 cm^3
• Polarizability: 40.893677 Å^3
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.5
• LOG S: -3.43
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 4