N-{[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl}-N-(oxolan-2-ylmethyl)quinoline-8-sulfonamide

• ChemBase ID: 474307
• Molecular Formular: C31H32N2O5S
• Molecular Mass: 544.66118
• Monoisotopic Mass: 544.20319313
• SMILES: S(=O)(=O)(c1c2ncccc2ccc1)N(CC1OCCC1)Cc1cc(c(OC2Cc3c(C2)cccc3)cc1)OC
• Canonical SMILES: COc1cc(ccc1OC1Cc2c(C1)cccc2)CN(S(=O)(=O)c1cccc2c1nccc2)CC1CCCO1
• InChI: InChI=1S/C31H32N2O5S/c1-36-29-17-22(13-14-28(29)38-27-18-24-7-2-3-8-25(24)19-27)20-33(21-26-11-6-16-37-26)39(34,35)30-12-4-9-23-10-5-15-32-31(23)30/h2-5,7-10,12-15,17,26-27H,6,11,16,18-21H2,1H3
• InChIKey: XUTSTUVPJPPMFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl}-N-(oxolan-2-ylmethyl)quinoline-8-sulfonamide
• IUPAC Traditional name: N-{[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl}-N-(oxolan-2-ylmethyl)quinoline-8-sulfonamide
• Synonyms: N-[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxybenzyl]-N-(tetrahydro-2-furanylmethyl)-8-quinolinesulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.124789
• LogD (pH = 7.4): 5.124793
• Log P: 5.124793
• Molar Refractivity: 150.0717 cm^3
• Polarizability: 60.253777 Å^3
• Polar Surface Area: 77.96 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 5.4
• LOG S: -5.1
• Polar Surface Area: 77.96 Å^2
• Rotatable Bonds: 7