3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-5-(piperidin-4-yl)-5-(pyridin-3-yl)imidazolidine-2,4-dione

• ChemBase ID: 793758
• Molecular Formular: C18H22N6O3
• Molecular Mass: 370.40568
• Monoisotopic Mass: 370.17533859
• SMILES: N1(C(=O)C(NC1=O)(c1cnccc1)C1CCNCC1)Cc1nc(on1)CC
• Canonical SMILES: CCc1onc(n1)CN1C(=O)NC(C1=O)(C1CCNCC1)c1cccnc1
• InChI: InChI=1S/C18H22N6O3/c1-2-15-21-14(23-27-15)11-24-16(25)18(22-17(24)26,12-5-8-19-9-6-12)13-4-3-7-20-10-13/h3-4,7,10,12,19H,2,5-6,8-9,11H2,1H3,(H,22,26)
• InChIKey: YTQGCBVWAJPABQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-5-(piperidin-4-yl)-5-(pyridin-3-yl)imidazolidine-2,4-dione
• IUPAC Traditional name: 3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-5-(piperidin-4-yl)-5-(pyridin-3-yl)imidazolidine-2,4-dione
• Synonyms: 3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-5-piperidin-4-yl-5-pyridin-3-ylimidazolidine-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.480412
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.9378424
• LogD (pH = 7.4): -2.1127384
• Log P: -0.045064803
• Molar Refractivity: 96.8899 cm^3
• Polarizability: 36.87339 Å^3
• Polar Surface Area: 113.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.85
• LOG S: -2.63
• Polar Surface Area: 113.25 Å^2
• Rotatable Bonds: 5