N-(5-{[3-(2-chlorophenyl)-1-(cyclopropylmethyl)-2-oxo-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-6-yl]methyl}thiophen-2-yl)acetamide

• ChemBase ID: 529904
• Molecular Formular: C25H26ClN3O2S
• Molecular Mass: 468.01084
• Monoisotopic Mass: 467.14342577
• SMILES: n1(c(=O)c(cc2c1CCN(C2)Cc1sc(NC(=O)C)cc1)c1c(Cl)cccc1)CC1CC1
• Canonical SMILES: CC(=O)Nc1ccc(s1)CN1CCc2c(C1)cc(c(=O)n2CC1CC1)c1ccccc1Cl
• InChI: InChI=1S/C25H26ClN3O2S/c1-16(30)27-24-9-8-19(32-24)15-28-11-10-23-18(14-28)12-21(20-4-2-3-5-22(20)26)25(31)29(23)13-17-6-7-17/h2-5,8-9,12,17H,6-7,10-11,13-15H2,1H3,(H,27,30)
• InChIKey: WWNYEWOUVBTGMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-{[3-(2-chlorophenyl)-1-(cyclopropylmethyl)-2-oxo-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-6-yl]methyl}thiophen-2-yl)acetamide
• IUPAC Traditional name: N-(5-{[3-(2-chlorophenyl)-1-(cyclopropylmethyl)-2-oxo-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl}thiophen-2-yl)acetamide
• Synonyms: N-(5-{[3-(2-chlorophenyl)-1-(cyclopropylmethyl)-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-6(2H)-yl]methyl}-2-thienyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.175732
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.176554
• LogD (pH = 7.4): 3.5771728
• Log P: 3.7393448
• Molar Refractivity: 131.4167 cm^3
• Polarizability: 49.41369 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.21
• LOG S: -5.98
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 6