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

• ChemBase ID: 525951
• Molecular Formular: C15H19N5O3
• Molecular Mass: 317.34306
• Monoisotopic Mass: 317.14878949
• SMILES: n1c(onc1C(C)C)c1cnc(NCCN2C(=O)OCC2)cc1
• Canonical SMILES: O=C1OCCN1CCNc1ccc(cn1)c1onc(n1)C(C)C
• InChI: InChI=1S/C15H19N5O3/c1-10(2)13-18-14(23-19-13)11-3-4-12(17-9-11)16-5-6-20-7-8-22-15(20)21/h3-4,9-10H,5-8H2,1-2H3,(H,16,17)
• InChIKey: BZNOJXVYIFNTPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.372599
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1179097
• LogD (pH = 7.4): 2.2377784
• Log P: 2.239555
• Molar Refractivity: 95.8968 cm^3
• Polarizability: 31.843035 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: 1.89
• LOG S: -3.74
• Polar Surface Area: 93.38 Å^2
• Rotatable Bonds: 5