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

• ChemBase ID: 371206
• Molecular Formular: C24H22F3N3O2S
• Molecular Mass: 473.5105896
• Monoisotopic Mass: 473.13848262
• SMILES: c1(CC(=O)N2Cc3c(c(CNC(=O)Cc4cscc4)c(nc3)C)CC2)c(c(ccc1F)F)F
• Canonical SMILES: O=C(Cc1ccsc1)NCc1c(C)ncc2c1CCN(C2)C(=O)Cc1c(F)ccc(c1F)F
• InChI: InChI=1S/C24H22F3N3O2S/c1-14-19(11-29-22(31)8-15-5-7-33-13-15)17-4-6-30(12-16(17)10-28-14)23(32)9-18-20(25)2-3-21(26)24(18)27/h2-3,5,7,10,13H,4,6,8-9,11-12H2,1H3,(H,29,31)
• InChIKey: UZPGBLGSDCQEPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.758255
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7461283
• LogD (pH = 7.4): 2.9142919
• Log P: 2.9169657
• Molar Refractivity: 119.7321 cm^3
• Polarizability: 44.586853 Å^3
• Polar Surface Area: 62.3 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: 3.91
• LOG S: -6.29
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6