N-({7-[2-(2-chlorophenyl)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-phenoxypropanamide

• ChemBase ID: 317378
• Molecular Formular: C27H28ClN3O3
• Molecular Mass: 477.98252
• Monoisotopic Mass: 477.18191945
• SMILES: N1(C(=O)Cc2c(Cl)cccc2)Cc2c(c(CNC(=O)CCOc3ccccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(NCc1c(C)ncc2c1CCN(C2)C(=O)Cc1ccccc1Cl)CCOc1ccccc1
• InChI: InChI=1S/C27H28ClN3O3/c1-19-24(17-30-26(32)12-14-34-22-8-3-2-4-9-22)23-11-13-31(18-21(23)16-29-19)27(33)15-20-7-5-6-10-25(20)28/h2-10,16H,11-15,17-18H2,1H3,(H,30,32)
• InChIKey: LMGCTDLCTOPACP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.090007
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0612013
• LogD (pH = 7.4): 3.2293653
• Log P: 3.232039
• Molar Refractivity: 132.7215 cm^3
• Polarizability: 51.178543 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.96
• LOG S: -5.98
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 8