8-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase ID: 499648
• Molecular Formular: C19H19FN4O4
• Molecular Mass: 386.3769632
• Monoisotopic Mass: 386.13903333
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)N1CCC2(N=C(NC2=O)C)CC1
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)N1CCC2(CC1)N=C(NC2=O)C
• InChI: InChI=1S/C19H19FN4O4/c1-12-21-18(26)19(23-12)5-7-24(8-6-19)17(25)15-10-28-16(22-15)11-27-14-4-2-3-13(20)9-14/h2-4,9-10H,5-8,11H2,1H3,(H,21,23,26)
• InChIKey: FFBCKZGDVQIURJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC Traditional name: 8-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• Synonyms: 8-({2-[(3-fluorophenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.248343
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.34103695
• LogD (pH = 7.4): 0.34240258
• Log P: 0.34242058
• Molar Refractivity: 95.8157 cm^3
• Polarizability: 36.30594 Å^3
• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.45
• LOG S: -2.94
• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 4