3-chloro-5-{[3-(1,2-oxazolidine-2-carbonyl)-1,2-oxazol-5-yl]methoxy}pyridine

• ChemBase ID: 595023
• Molecular Formular: C13H12ClN3O4
• Molecular Mass: 309.70508
• Monoisotopic Mass: 309.05163356
• SMILES: c1(C(=O)N2OCCC2)noc(c1)COc1cc(Cl)cnc1
• Canonical SMILES: Clc1cncc(c1)OCc1onc(c1)C(=O)N1CCCO1
• InChI: InChI=1S/C13H12ClN3O4/c14-9-4-10(7-15-6-9)19-8-11-5-12(16-21-11)13(18)17-2-1-3-20-17/h4-7H,1-3,8H2
• InChIKey: NMHODVYQIMKEQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-{[3-(1,2-oxazolidine-2-carbonyl)-1,2-oxazol-5-yl]methoxy}pyridine
• IUPAC Traditional name: 3-chloro-5-{[3-(1,2-oxazolidine-2-carbonyl)-1,2-oxazol-5-yl]methoxy}pyridine
• Synonyms: 3-chloro-5-{[3-(2-isoxazolidinylcarbonyl)-5-isoxazolyl]methoxy}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.93335193
• LogD (pH = 7.4): 0.9343344
• Log P: 0.9343469
• Molar Refractivity: 73.8476 cm^3
• Polarizability: 27.9475 Å^3
• Polar Surface Area: 77.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.15
• LOG S: -2.13
• Polar Surface Area: 77.69 Å^2
• Rotatable Bonds: 4