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

• ChemBase ID: 703776
• Molecular Formular: C25H23F2N3O3
• Molecular Mass: 451.4652264
• Monoisotopic Mass: 451.17074805
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)C1COCC1)C2)c1c(cc(cc1)F)F)Cc1ncccc1
• Canonical SMILES: Fc1ccc(c(c1)F)c1cc2CN(CCc2n(c1=O)Cc1ccccn1)C(=O)C1COCC1
• InChI: InChI=1S/C25H23F2N3O3/c26-18-4-5-20(22(27)12-18)21-11-17-13-29(24(31)16-7-10-33-15-16)9-6-23(17)30(25(21)32)14-19-3-1-2-8-28-19/h1-5,8,11-12,16H,6-7,9-10,13-15H2
• InChIKey: PRTADQNMWZSDKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 1.5463556
• Log P: 1.5465773
• Molar Refractivity: 119.7777 cm^3
• Polarizability: 44.697247 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5293363

供应商提供(Chembridge)

• Log P: 1.53
• LOG S: -4.01
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0