4-{[(quinolin-2-yl)amino]methyl}-1λ6-thiane-1,1-dione

• ChemBase ID: 787747
• Molecular Formular: C15H18N2O2S
• Molecular Mass: 290.38062
• Monoisotopic Mass: 290.10889883
• SMILES: S1(=O)(=O)CCC(CNc2nc3c(cc2)cccc3)CC1
• Canonical SMILES: O=S1(=O)CCC(CC1)CNc1ccc2c(n1)cccc2
• InChI: InChI=1S/C15H18N2O2S/c18-20(19)9-7-12(8-10-20)11-16-15-6-5-13-3-1-2-4-14(13)17-15/h1-6,12H,7-11H2,(H,16,17)
• InChIKey: ICXRJISAJOEYHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(quinolin-2-yl)amino]methyl}-1λ^6-thiane-1,1-dione
• IUPAC Traditional name: 4-[(quinolin-2-ylamino)methyl]-1λ^6-thiane-1,1-dione
• Synonyms: N-[(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)methyl]-2-quinolinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9215808
• LogD (pH = 7.4): 1.4832499
• Log P: 1.4987803
• Molar Refractivity: 81.1346 cm^3
• Polarizability: 32.57041 Å^3
• Polar Surface Area: 59.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.37
• LOG S: -2.49
• Polar Surface Area: 59.06 Å^2
• Rotatable Bonds: 3