2-{1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]azetidin-3-yl}pyridine

• ChemBase ID: 571996
• Molecular Formular: C15H17N3O2
• Molecular Mass: 271.31438
• Monoisotopic Mass: 271.1320768
• SMILES: c1(C(=O)N2CC(C2)c2ncccc2)noc(c1)C(C)C
• Canonical SMILES: O=C(c1noc(c1)C(C)C)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C15H17N3O2/c1-10(2)14-7-13(17-20-14)15(19)18-8-11(9-18)12-5-3-4-6-16-12/h3-7,10-11H,8-9H2,1-2H3
• InChIKey: BHAUHLNKSCJRCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]azetidin-3-yl}pyridine
• IUPAC Traditional name: 2-[1-(5-isopropyl-1,2-oxazole-3-carbonyl)azetidin-3-yl]pyridine
• Synonyms: 2-{1-[(5-isopropyl-3-isoxazolyl)carbonyl]-3-azetidinyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6817945
• LogD (pH = 7.4): 1.7143357
• Log P: 1.714768
• Molar Refractivity: 74.8659 cm^3
• Polarizability: 28.110504 Å^3
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.33
• LOG S: -0.91
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 3