3-{[(2H-1,3-benzodioxol-5-ylmethyl)amino]methyl}-7-(methylsulfanyl)-1-(pyridin-2-ylmethyl)-1,2-dihydroquinolin-2-one

• ChemBase ID: 558366
• Molecular Formular: C25H23N3O3S
• Molecular Mass: 445.53342
• Monoisotopic Mass: 445.14601261
• SMILES: n1(c(=O)c(cc2c1cc(SC)cc2)CNCc1cc2c(OCO2)cc1)Cc1ncccc1
• Canonical SMILES: CSc1ccc2c(c1)n(Cc1ccccn1)c(=O)c(c2)CNCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H23N3O3S/c1-32-21-7-6-18-11-19(14-26-13-17-5-8-23-24(10-17)31-16-30-23)25(29)28(22(18)12-21)15-20-4-2-3-9-27-20/h2-12,26H,13-16H2,1H3
• InChIKey: SYKKFRINZIUABF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2H-1,3-benzodioxol-5-ylmethyl)amino]methyl}-7-(methylsulfanyl)-1-(pyridin-2-ylmethyl)-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-{[(2H-1,3-benzodioxol-5-ylmethyl)amino]methyl}-7-(methylsulfanyl)-1-(pyridin-2-ylmethyl)quinolin-2-one
• Synonyms: 3-{[(1,3-benzodioxol-5-ylmethyl)amino]methyl}-7-(methylthio)-1-(2-pyridinylmethyl)-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.908714
• LogD (pH = 7.4): 2.6587632
• Log P: 3.4658825
• Molar Refractivity: 126.0309 cm^3
• Polarizability: 48.8324 Å^3
• Polar Surface Area: 63.69 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: 2.01
• LOG S: -4.51
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 6