3-({[7-methyl-2-oxo-1-(2-phenylethyl)-1,2-dihydroquinolin-3-yl]methyl}amino)-1λ6-thiolane-1,1-dione

• ChemBase ID: 328887
• Molecular Formular: C23H26N2O3S
• Molecular Mass: 410.52914
• Monoisotopic Mass: 410.1664137
• SMILES: n1(c(=O)c(cc2c1cc(cc2)C)CNC1CS(=O)(=O)CC1)CCc1ccccc1
• Canonical SMILES: Cc1ccc2c(c1)n(CCc1ccccc1)c(=O)c(c2)CNC1CCS(=O)(=O)C1
• InChI: InChI=1S/C23H26N2O3S/c1-17-7-8-19-14-20(15-24-21-10-12-29(27,28)16-21)23(26)25(22(19)13-17)11-9-18-5-3-2-4-6-18/h2-8,13-14,21,24H,9-12,15-16H2,1H3
• InChIKey: JAXSSBHQOZPMFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[7-methyl-2-oxo-1-(2-phenylethyl)-1,2-dihydroquinolin-3-yl]methyl}amino)-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-({[7-methyl-2-oxo-1-(2-phenylethyl)quinolin-3-yl]methyl}amino)-1λ^6-thiolane-1,1-dione
• Synonyms: 3-{[(1,1-dioxidotetrahydro-3-thienyl)amino]methyl}-7-methyl-1-(2-phenylethyl)-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.24043098
• LogD (pH = 7.4): 1.8619616
• Log P: 2.2083256
• Molar Refractivity: 115.9188 cm^3
• Polarizability: 45.369297 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.06
• LOG S: -3.85
• Polar Surface Area: 68.17 Å^2
• Rotatable Bonds: 6