1-[(2-chlorophenyl)methyl]-3-({[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)-7-(methylsulfanyl)-1,2-dihydroquinolin-2-one

• ChemBase ID: 697373
• Molecular Formular: C22H21ClN4O2S
• Molecular Mass: 440.94574
• Monoisotopic Mass: 440.10737461
• SMILES: n1(c(=O)c(cc2c1cc(SC)cc2)CNCc1nonc1C)Cc1c(Cl)cccc1
• Canonical SMILES: CSc1ccc2c(c1)n(Cc1ccccc1Cl)c(=O)c(c2)CNCc1nonc1C
• InChI: InChI=1S/C22H21ClN4O2S/c1-14-20(26-29-25-14)12-24-11-17-9-15-7-8-18(30-2)10-21(15)27(22(17)28)13-16-5-3-4-6-19(16)23/h3-10,24H,11-13H2,1-2H3
• InChIKey: PEEDVYRQLJXFJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chlorophenyl)methyl]-3-({[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)-7-(methylsulfanyl)-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 1-[(2-chlorophenyl)methyl]-3-({[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)-7-(methylsulfanyl)quinolin-2-one
• Synonyms: 1-(2-chlorobenzyl)-3-({[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)-7-(methylthio)-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2776213
• LogD (pH = 7.4): 3.3240886
• Log P: 3.3845818
• Molar Refractivity: 122.1878 cm^3
• Polarizability: 46.020107 Å^3
• Polar Surface Area: 71.26 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: 2.9
• LOG S: -4.14
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 6