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

• ChemBase ID: 441881
• Molecular Formular: C24H25N3O3S
• Molecular Mass: 435.5386
• Monoisotopic Mass: 435.16166268
• SMILES: C(=O)(N1Cc2c(c(CNC(=O)c3c(SC)cccc3)c(nc2)C)CC1)c1c(cco1)C
• Canonical SMILES: CSc1ccccc1C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)c1occc1C
• InChI: InChI=1S/C24H25N3O3S/c1-15-9-11-30-22(15)24(29)27-10-8-18-17(14-27)12-25-16(2)20(18)13-26-23(28)19-6-4-5-7-21(19)31-3/h4-7,9,11-12H,8,10,13-14H2,1-3H3,(H,26,28)
• InChIKey: DMGHSYGLBKGBFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.358018
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7791796
• LogD (pH = 7.4): 2.9472995
• Log P: 2.9499722
• Molar Refractivity: 124.0653 cm^3
• Polarizability: 46.206863 Å^3
• Polar Surface Area: 75.44 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: 2.31
• LOG S: -6.32
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 4