N-({7-[2-(2-chlorophenoxy)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-1,3-thiazole-5-carboxamide

• ChemBase ID: 731552
• Molecular Formular: C22H21ClN4O3S
• Molecular Mass: 456.94514
• Monoisotopic Mass: 456.10228923
• SMILES: c1(C(=O)NCc2c3c(CN(C(=O)COc4c(Cl)cccc4)CC3)cnc2C)scnc1
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNC(=O)c1cncs1)C)COc1ccccc1Cl
• InChI: InChI=1S/C22H21ClN4O3S/c1-14-17(9-26-22(29)20-10-24-13-31-20)16-6-7-27(11-15(16)8-25-14)21(28)12-30-19-5-3-2-4-18(19)23/h2-5,8,10,13H,6-7,9,11-12H2,1H3,(H,26,29)
• InChIKey: FFVNMSVJIKZCLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({7-[2-(2-chlorophenoxy)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: N-({7-[2-(2-chlorophenoxy)acetyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-1,3-thiazole-5-carboxamide
• Synonyms: N-({7-[(2-chlorophenoxy)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.881258
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6352725
• LogD (pH = 7.4): 1.8034196
• Log P: 1.8060931
• Molar Refractivity: 118.9632 cm^3
• Polarizability: 45.171127 Å^3
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.19
• LOG S: -5.2
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 6