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

• ChemBase ID: 328546
• Molecular Formular: C23H22ClN3O3
• Molecular Mass: 423.89208
• Monoisotopic Mass: 423.13496926
• SMILES: N1(C(=O)Cc2c(Cl)cccc2)Cc2c(c(CNC(=O)c3occc3)c(nc2)C)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNC(=O)c1ccco1)C)Cc1ccccc1Cl
• InChI: InChI=1S/C23H22ClN3O3/c1-15-19(13-26-23(29)21-7-4-10-30-21)18-8-9-27(14-17(18)12-25-15)22(28)11-16-5-2-3-6-20(16)24/h2-7,10,12H,8-9,11,13-14H2,1H3,(H,26,29)
• InChIKey: HSUDWMWKVIEUQQ-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)furan-2-carboxamide
• IUPAC Traditional name: N-({7-[2-(2-chlorophenyl)acetyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)furan-2-carboxamide
• Synonyms: N-({7-[(2-chlorophenyl)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.937312
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2217267
• LogD (pH = 7.4): 2.3898704
• Log P: 2.3925438
• Molar Refractivity: 115.1214 cm^3
• Polarizability: 43.49886 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.9
• LOG S: -5.5
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 5