3-(4-fluoro-3-methylphenyl)-1-methyl-6-(2-phenylethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase ID: 340302
• Molecular Formular: C24H25FN2O
• Molecular Mass: 376.4665032
• Monoisotopic Mass: 376.19509165
• SMILES: c12c(n(c(=O)c(c1)c1cc(c(cc1)F)C)C)CCN(C2)CCc1ccccc1
• Canonical SMILES: Fc1ccc(cc1C)c1cc2CN(CCc2n(c1=O)C)CCc1ccccc1
• InChI: InChI=1S/C24H25FN2O/c1-17-14-19(8-9-22(17)25)21-15-20-16-27(12-10-18-6-4-3-5-7-18)13-11-23(20)26(2)24(21)28/h3-9,14-15H,10-13,16H2,1-2H3
• InChIKey: VTCMEWHZWGZIDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluoro-3-methylphenyl)-1-methyl-6-(2-phenylethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: 3-(4-fluoro-3-methylphenyl)-1-methyl-6-(2-phenylethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• Synonyms: 3-(4-fluoro-3-methylphenyl)-1-methyl-6-(2-phenylethyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0101205
• LogD (pH = 7.4): 2.7352602
• Log P: 3.9829197
• Molar Refractivity: 113.7697 cm^3
• Polarizability: 42.383762 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.52
• LOG S: -5.2
• Polar Surface Area: 25.24 Å^2
• Rotatable Bonds: 4