N-({7-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(methylsulfanyl)benzamide

• ChemBase ID: 829681
• Molecular Formular: C26H26ClN3O3S
• Molecular Mass: 496.02094
• Monoisotopic Mass: 495.13834039
• SMILES: c1(c2c(CN(Cc3c(cc4c(c3)OCO4)Cl)CC2)cnc1C)CNC(=O)c1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1C(=O)NCc1c(C)ncc2c1CCN(C2)Cc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C26H26ClN3O3S/c1-16-21(12-29-26(31)20-5-3-4-6-25(20)34-2)19-7-8-30(14-18(19)11-28-16)13-17-9-23-24(10-22(17)27)33-15-32-23/h3-6,9-11H,7-8,12-15H2,1-2H3,(H,29,31)
• InChIKey: HWNVLFULYBAUEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({7-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(methylsulfanyl)benzamide
• IUPAC Traditional name: N-({7-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2-(methylsulfanyl)benzamide
• Synonyms: N-({7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(methylthio)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.373383
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2632098
• LogD (pH = 7.4): 3.9303882
• Log P: 4.246987
• Molar Refractivity: 136.8758 cm^3
• Polarizability: 52.355766 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.94
• LOG S: -5.39
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 5