3-(3-acetylphenyl)-1-methyl-6-(1,2,5-thiadiazole-3-carbonyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase ID: 463937
• Molecular Formular: C20H18N4O3S
• Molecular Mass: 394.44692
• Monoisotopic Mass: 394.10996146
• SMILES: c12c(n(c(=O)c(c1)c1cc(C(=O)C)ccc1)C)CCN(C(=O)c1nsnc1)C2
• Canonical SMILES: CC(=O)c1cccc(c1)c1cc2CN(CCc2n(c1=O)C)C(=O)c1nsnc1
• InChI: InChI=1S/C20H18N4O3S/c1-12(25)13-4-3-5-14(8-13)16-9-15-11-24(20(27)17-10-21-28-22-17)7-6-18(15)23(2)19(16)26/h3-5,8-10H,6-7,11H2,1-2H3
• InChIKey: FPFCCJXYJLWQPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-acetylphenyl)-1-methyl-6-(1,2,5-thiadiazole-3-carbonyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: 3-(3-acetylphenyl)-1-methyl-6-(1,2,5-thiadiazole-3-carbonyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• Synonyms: 3-(3-acetylphenyl)-1-methyl-6-(1,2,5-thiadiazol-3-ylcarbonyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.994657
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.7206802
• LogD (pH = 7.4): 0.72068024
• Log P: 0.72068024
• Molar Refractivity: 108.8932 cm^3
• Polarizability: 39.411747 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.59
• LOG S: -3.27
• Polar Surface Area: 85.16 Å^2
• Rotatable Bonds: 3