3-({[7-chloro-2-(2-phenylethoxy)quinolin-3-yl]methyl}amino)-1λ6-thiolane-1,1-dione

• ChemBase ID: 527728
• Molecular Formular: C22H23ClN2O3S
• Molecular Mass: 430.94762
• Monoisotopic Mass: 430.11179129
• SMILES: S1(=O)(=O)CC(NCc2c(nc3c(c2)ccc(c3)Cl)OCCc2ccccc2)CC1
• Canonical SMILES: Clc1ccc2c(c1)nc(c(c2)CNC1CCS(=O)(=O)C1)OCCc1ccccc1
• InChI: InChI=1S/C22H23ClN2O3S/c23-19-7-6-17-12-18(14-24-20-9-11-29(26,27)15-20)22(25-21(17)13-19)28-10-8-16-4-2-1-3-5-16/h1-7,12-13,20,24H,8-11,14-15H2
• InChIKey: ASFZNQNCXGWGTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[7-chloro-2-(2-phenylethoxy)quinolin-3-yl]methyl}amino)-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-({[7-chloro-2-(2-phenylethoxy)quinolin-3-yl]methyl}amino)-1λ^6-thiolane-1,1-dione
• Synonyms: N-{[7-chloro-2-(2-phenylethoxy)-3-quinolinyl]methyl}tetrahydro-3-thiophenamine 1,1-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6176637
• LogD (pH = 7.4): 3.2120578
• Log P: 3.5232983
• Molar Refractivity: 114.7274 cm^3
• Polarizability: 46.856953 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.44
• LOG S: -5.42
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 7