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

• ChemBase ID: 400273
• Molecular Formular: C27H28N2O4S2
• Molecular Mass: 508.65222
• Monoisotopic Mass: 508.14904939
• SMILES: S(=O)(=O)(c1c2ncccc2ccc1)N(CC1OCCC1)Cc1cc(OCCc2cscc2)ccc1
• Canonical SMILES: O=S(=O)(c1cccc2c1nccc2)N(Cc1cccc(c1)OCCc1cscc1)CC1CCCO1
• InChI: InChI=1S/C27H28N2O4S2/c30-35(31,26-10-2-6-23-7-3-13-28-27(23)26)29(19-25-9-4-14-32-25)18-22-5-1-8-24(17-22)33-15-11-21-12-16-34-20-21/h1-3,5-8,10,12-13,16-17,20,25H,4,9,11,14-15,18-19H2
• InChIKey: NEFCFOUMENGVJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.963247
• LogD (pH = 7.4): 4.9632506
• Log P: 4.9632506
• Molar Refractivity: 137.7345 cm^3
• Polarizability: 55.343296 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: -5.23
• Polar Surface Area: 68.73 Å^2
• Rotatable Bonds: 9