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

• ChemBase ID: 438434
• Molecular Formular: C26H25N3O4S
• Molecular Mass: 475.5594
• Monoisotopic Mass: 475.1565773
• SMILES: N1(C(=O)c2cc3c(OCO3)cc2)Cc2c(c(CNC(=O)c3c(SC)cccc3)c(nc2)C)CC1
• Canonical SMILES: CSc1ccccc1C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H25N3O4S/c1-16-21(13-28-25(30)20-5-3-4-6-24(20)34-2)19-9-10-29(14-18(19)12-27-16)26(31)17-7-8-22-23(11-17)33-15-32-22/h3-8,11-12H,9-10,13-15H2,1-2H3,(H,28,30)
• InChIKey: IYZPGEFQWJKJJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.358018
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8287425
• LogD (pH = 7.4): 2.9968648
• Log P: 2.9995377
• Molar Refractivity: 132.4001 cm^3
• Polarizability: 50.038063 Å^3
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.44
• LOG S: -5.79
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 4