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

• ChemBase ID: 656088
• Molecular Formular: C23H21ClFN3O2S
• Molecular Mass: 457.9481432
• Monoisotopic Mass: 457.10270383
• SMILES: N1(C(=O)Cc2c(cc(cc2)F)Cl)Cc2c(c(CNC(=O)c3sccc3)c(nc2)C)CC1
• Canonical SMILES: Fc1ccc(c(c1)Cl)CC(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1cccs1)C
• InChI: InChI=1S/C23H21ClFN3O2S/c1-14-19(12-27-23(30)21-3-2-8-31-21)18-6-7-28(13-16(18)11-26-14)22(29)9-15-4-5-17(25)10-20(15)24/h2-5,8,10-11H,6-7,9,12-13H2,1H3,(H,27,30)
• InChIKey: VSLCYBWIIIHNOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 4.71
• LOG S: -6.6

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.06634
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.217062
• LogD (pH = 7.4): 3.385207
• Log P: 3.3878806
• Molar Refractivity: 119.8368 cm^3
• Polarizability: 45.009792 Å^3
• Polar Surface Area: 62.3 Å^2