6-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3-(3-fluorophenyl)-1-[2-(piperidin-1-yl)ethyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase ID: 359919
• Molecular Formular: C28H33FN4O3
• Molecular Mass: 492.5850232
• Monoisotopic Mass: 492.25366916
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)c1c(onc1CC)C)C2)c1cc(F)ccc1)CCN1CCCCC1
• Canonical SMILES: CCc1noc(c1C(=O)N1CCc2c(C1)cc(c(=O)n2CCN1CCCCC1)c1cccc(c1)F)C
• InChI: InChI=1S/C28H33FN4O3/c1-3-24-26(19(2)36-30-24)28(35)32-13-10-25-21(18-32)17-23(20-8-7-9-22(29)16-20)27(34)33(25)15-14-31-11-5-4-6-12-31/h7-9,16-17H,3-6,10-15,18H2,1-2H3
• InChIKey: HWWPKFSDYVCINW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3-(3-fluorophenyl)-1-[2-(piperidin-1-yl)ethyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: 6-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3-(3-fluorophenyl)-1-[2-(piperidin-1-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one
• Synonyms: 6-[(3-ethyl-5-methyl-4-isoxazolyl)carbonyl]-3-(3-fluorophenyl)-1-[2-(1-piperidinyl)ethyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.14250632
• LogD (pH = 7.4): 1.9164697
• Log P: 2.8024561
• Molar Refractivity: 140.2738 cm^3
• Polarizability: 51.54755 Å^3
• Polar Surface Area: 69.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.05
• LOG S: -5.52
• Polar Surface Area: 71.58 Å^2
• Rotatable Bonds: 5