N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)quinoline-8-sulfonamide

• ChemBase ID: 575497
• Molecular Formular: C27H28N2O4S2
• Molecular Mass: 508.65222
• Monoisotopic Mass: 508.14904939
• SMILES: S(=O)(=O)(c1c2ncccc2ccc1)N(CC1OCCC1)Cc1cc(OCCc2sccc2)ccc1
• Canonical SMILES: O=S(=O)(c1cccc2c1nccc2)N(Cc1cccc(c1)OCCc1cccs1)CC1CCCO1
• InChI: InChI=1S/C27H28N2O4S2/c30-35(31,26-12-2-7-22-8-3-14-28-27(22)26)29(20-24-10-4-15-32-24)19-21-6-1-9-23(18-21)33-16-13-25-11-5-17-34-25/h1-3,5-9,11-12,14,17-18,24H,4,10,13,15-16,19-20H2
• InChIKey: NYHGIEUXFNPVBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)quinoline-8-sulfonamide
• IUPAC Traditional name: N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)quinoline-8-sulfonamide
• Synonyms: N-(tetrahydro-2-furanylmethyl)-N-{3-[2-(2-thienyl)ethoxy]benzyl}-8-quinolinesulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.095686
• LogD (pH = 7.4): 5.09569
• Log P: 5.09569
• Molar Refractivity: 137.629 cm^3
• Polarizability: 55.346478 Å^3
• Polar Surface Area: 68.73 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 5.42
• LOG S: -5.27
• Polar Surface Area: 68.73 Å^2
• Rotatable Bonds: 9