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

• ChemBase ID: 314930
• Molecular Formular: C19H18FN3O3
• Molecular Mass: 355.3629232
• Monoisotopic Mass: 355.13321967
• SMILES: N1(c2c(OCC1=O)cccn2)CC(=O)N1CC(c2c(F)cccc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)c1ccccc1F)CN1C(=O)COc2c1nccc2
• InChI: InChI=1S/C19H18FN3O3/c20-15-5-2-1-4-14(15)13-7-9-22(10-13)17(24)11-23-18(25)12-26-16-6-3-8-21-19(16)23/h1-6,8,13H,7,9-12H2
• InChIKey: XHVJOMQMTILIAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.217999
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.160873
• LogD (pH = 7.4): 1.1611309
• Log P: 1.1611341
• Molar Refractivity: 92.1218 cm^3
• Polarizability: 35.10693 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: 1.47
• LOG S: -3.05
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 3