3-(2,4-difluorophenyl)-6-(oxolane-2-carbonyl)-1-(pyridin-2-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase ID: 410877
• Molecular Formular: C25H23F2N3O3
• Molecular Mass: 451.4652264
• Monoisotopic Mass: 451.17074805
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)C1OCCC1)C2)c1c(cc(cc1)F)F)Cc1ncccc1
• Canonical SMILES: Fc1ccc(c(c1)F)c1cc2CN(CCc2n(c1=O)Cc1ccccn1)C(=O)C1CCCO1
• InChI: InChI=1S/C25H23F2N3O3/c26-17-6-7-19(21(27)13-17)20-12-16-14-29(25(32)23-5-3-11-33-23)10-8-22(16)30(24(20)31)15-18-4-1-2-9-28-18/h1-2,4,6-7,9,12-13,23H,3,5,8,10-11,14-15H2
• InChIKey: MVDBPRIRIDEFPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-difluorophenyl)-6-(oxolane-2-carbonyl)-1-(pyridin-2-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: 3-(2,4-difluorophenyl)-6-(oxolane-2-carbonyl)-1-(pyridin-2-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• Synonyms: 3-(2,4-difluorophenyl)-1-(2-pyridinylmethyl)-6-(tetrahydro-2-furanylcarbonyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.905304
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8406242
• LogD (pH = 7.4): 1.8576432
• Log P: 1.857865
• Molar Refractivity: 119.5217 cm^3
• Polarizability: 44.697247 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.01
• LOG S: -4.23
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 4