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

• ChemBase ID: 379109
• Molecular Formular: C27H26ClN3O3S
• Molecular Mass: 508.03164
• Monoisotopic Mass: 507.13834039
• SMILES: n1(c(=O)c(cc2c1cc(SC)cc2)CN(CCc1ncccc1)C)Cc1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: CSc1ccc2c(c1)n(Cc1cc3OCOc3cc1Cl)c(=O)c(c2)CN(CCc1ccccn1)C
• InChI: InChI=1S/C27H26ClN3O3S/c1-30(10-8-21-5-3-4-9-29-21)15-20-11-18-6-7-22(35-2)13-24(18)31(27(20)32)16-19-12-25-26(14-23(19)28)34-17-33-25/h3-7,9,11-14H,8,10,15-17H2,1-2H3
• InChIKey: VZONIPRQCHSBQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7027388
• LogD (pH = 7.4): 3.432605
• Log P: 4.689988
• Molar Refractivity: 140.8298 cm^3
• Polarizability: 54.307354 Å^3
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.2
• LOG S: -4.79
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 7