3-(3-acetylphenyl)-1-methyl-6-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase ID: 555167
• Molecular Formular: C25H28N4O3S
• Molecular Mass: 464.57982
• Monoisotopic Mass: 464.18821178
• SMILES: c12c(n(c(=O)c(c1)c1cc(C(=O)C)ccc1)C)CCN(C2)Cc1sc(nc1)N1CCOCC1
• Canonical SMILES: CC(=O)c1cccc(c1)c1cc2CN(CCc2n(c1=O)C)Cc1cnc(s1)N1CCOCC1
• InChI: InChI=1S/C25H28N4O3S/c1-17(30)18-4-3-5-19(12-18)22-13-20-15-28(7-6-23(20)27(2)24(22)31)16-21-14-26-25(33-21)29-8-10-32-11-9-29/h3-5,12-14H,6-11,15-16H2,1-2H3
• InChIKey: WXLVFEWZNLUSAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-acetylphenyl)-1-methyl-6-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: 3-(3-acetylphenyl)-1-methyl-6-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}-7,8-dihydro-5H-1,6-naphthyridin-2-one
• Synonyms: 3-(3-acetylphenyl)-1-methyl-6-{[2-(4-morpholinyl)-1,3-thiazol-5-yl]methyl}-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.16
• LOG S: -3.21
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 0

JChem

• Molar Refractivity: 132.1288 cm^3
• Polarizability: 49.18064 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.9946575
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.0733638
• LogD (pH = 7.4): 1.9254817
• Log P: 1.9608082