3-[2-({5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)ethyl]-1,3-oxazinan-2-one

• ChemBase ID: 585040
• Molecular Formular: C19H18FN5O3
• Molecular Mass: 383.3763232
• Monoisotopic Mass: 383.13936768
• SMILES: n1c(noc1c1cnc(NCCN2C(=O)OCCC2)cc1)c1c(F)cccc1
• Canonical SMILES: O=C1OCCCN1CCNc1ccc(cn1)c1onc(n1)c1ccccc1F
• InChI: InChI=1S/C19H18FN5O3/c20-15-5-2-1-4-14(15)17-23-18(28-24-17)13-6-7-16(22-12-13)21-8-10-25-9-3-11-27-19(25)26/h1-2,4-7,12H,3,8-11H2,(H,21,22)
• InChIKey: MIFPXVQYNBYBFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-({5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)ethyl]-1,3-oxazinan-2-one
• IUPAC Traditional name: 3-[2-({5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)ethyl]-1,3-oxazinan-2-one
• Synonyms: 3-[2-({5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl}amino)ethyl]-1,3-oxazinan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.35776
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9963462
• LogD (pH = 7.4): 3.1155245
• Log P: 3.117289
• Molar Refractivity: 122.5639 cm^3
• Polarizability: 38.176285 Å^3
• Polar Surface Area: 93.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.5
• LOG S: -4.94
• Polar Surface Area: 93.38 Å^2
• Rotatable Bonds: 6