3-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1-(quinolin-8-yl)urea

• ChemBase ID: 314895
• Molecular Formular: C18H19N5O3
• Molecular Mass: 353.37516
• Monoisotopic Mass: 353.14878949
• SMILES: n1c(onc1CCNC(=O)Nc1c2ncccc2ccc1)C1OCCC1
• Canonical SMILES: O=C(Nc1cccc2c1nccc2)NCCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C18H19N5O3/c24-18(21-13-6-1-4-12-5-2-9-19-16(12)13)20-10-8-15-22-17(26-23-15)14-7-3-11-25-14/h1-2,4-6,9,14H,3,7-8,10-11H2,(H2,20,21,24)
• InChIKey: VMANMEXOQLLTQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1-(quinolin-8-yl)urea
• IUPAC Traditional name: 3-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1-(quinolin-8-yl)urea
• Synonyms: N-quinolin-8-yl-N'-{2-[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.887196
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.1551323
• LogD (pH = 7.4): 2.1582289
• Log P: 2.1582825
• Molar Refractivity: 96.0349 cm^3
• Polarizability: 36.843998 Å^3
• Polar Surface Area: 102.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.65
• LOG S: -3.19
• Polar Surface Area: 102.17 Å^2
• Rotatable Bonds: 5