4-{2-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]-2-oxoethyl}-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one

• ChemBase ID: 601443
• Molecular Formular: C20H18FN3O3
• Molecular Mass: 367.3736232
• Monoisotopic Mass: 367.13321967
• SMILES: N1(c2c(OCC1=O)cccn2)CC(=O)N1CC=C(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)C1=CCN(CC1)C(=O)CN1C(=O)COc2c1nccc2
• InChI: InChI=1S/C20H18FN3O3/c21-16-5-3-14(4-6-16)15-7-10-23(11-8-15)18(25)12-24-19(26)13-27-17-2-1-9-22-20(17)24/h1-7,9H,8,10-13H2
• InChIKey: NUQDUAZBBLYPKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]-2-oxoethyl}-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one
• IUPAC Traditional name: 4-{2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl}-2H-pyrido[3,2-b][1,4]oxazin-3-one
• Synonyms: 4-{2-[4-(4-fluorophenyl)-3,6-dihydropyridin-1(2H)-yl]-2-oxoethyl}-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.179962
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4165493
• LogD (pH = 7.4): 1.416807
• Log P: 1.4168104
• Molar Refractivity: 97.4958 cm^3
• Polarizability: 36.760735 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.84
• LOG S: -3.45
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 3