1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-3-({methyl[2-(1H-pyrazol-1-yl)ethyl]amino}methyl)-7-(methylsulfanyl)-1,2-dihydroquinolin-2-one

• ChemBase ID: 834975
• Molecular Formular: C25H25ClN4O3S
• Molecular Mass: 497.009
• Monoisotopic Mass: 496.13358936
• SMILES: n1(c(=O)c(cc2c1cc(SC)cc2)CN(CCn1nccc1)C)Cc1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: CSc1ccc2c(c1)n(Cc1cc3OCOc3cc1Cl)c(=O)c(c2)CN(CCn1cccn1)C
• InChI: InChI=1S/C25H25ClN4O3S/c1-28(8-9-29-7-3-6-27-29)14-19-10-17-4-5-20(34-2)12-22(17)30(25(19)31)15-18-11-23-24(13-21(18)26)33-16-32-23/h3-7,10-13H,8-9,14-16H2,1-2H3
• InChIKey: RMDCTFUPBVNNQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-3-({methyl[2-(1H-pyrazol-1-yl)ethyl]amino}methyl)-7-(methylsulfanyl)-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-3-({methyl[2-(pyrazol-1-yl)ethyl]amino}methyl)-7-(methylsulfanyl)quinolin-2-one
• Synonyms: 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-({methyl[2-(1H-pyrazol-1-yl)ethyl]amino}methyl)-7-(methylthio)-2(1H)-quinolinone

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 61.52 Å^2
• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 0
• Log P: 4.0
• LOG S: -4.16

JChem

• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5240672
• LogD (pH = 7.4): 3.296666
• Log P: 4.0942836
• Molar Refractivity: 147.1893 cm^3
• Polarizability: 52.02262 Å^3
• Polar Surface Area: 59.83 Å^2