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

• ChemBase ID: 378456
• Molecular Formular: C23H27N3O3S
• Molecular Mass: 425.54378
• Monoisotopic Mass: 425.17731274
• SMILES: N1(C(=O)C2OCCC2)Cc2c(c(CNC(=O)c3c(SC)cccc3)c(nc2)C)CC1
• Canonical SMILES: CSc1ccccc1C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)C1CCCO1
• InChI: InChI=1S/C23H27N3O3S/c1-15-19(13-25-22(27)18-6-3-4-8-21(18)30-2)17-9-10-26(14-16(17)12-24-15)23(28)20-7-5-11-29-20/h3-4,6,8,12,20H,5,7,9-11,13-14H2,1-2H3,(H,25,27)
• InChIKey: AEHPEXDPRCVDIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.358018
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7949457
• LogD (pH = 7.4): 1.9630886
• Log P: 1.965762
• Molar Refractivity: 119.7024 cm^3
• Polarizability: 45.523407 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.11
• LOG S: -4.52
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 4