3-[1-(5-propyl-1,2-oxazole-3-carbonyl)pyrrolidin-2-yl]pyridine

• ChemBase ID: 509863
• Molecular Formular: C16H19N3O2
• Molecular Mass: 285.34096
• Monoisotopic Mass: 285.14772686
• SMILES: c1(C(=O)N2C(c3cnccc3)CCC2)noc(c1)CCC
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCCC1c1cccnc1
• InChI: InChI=1S/C16H19N3O2/c1-2-5-13-10-14(18-21-13)16(20)19-9-4-7-15(19)12-6-3-8-17-11-12/h3,6,8,10-11,15H,2,4-5,7,9H2,1H3
• InChIKey: FULZHKCPWFGFQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(5-propyl-1,2-oxazole-3-carbonyl)pyrrolidin-2-yl]pyridine
• IUPAC Traditional name: 3-[1-(5-propyl-1,2-oxazole-3-carbonyl)pyrrolidin-2-yl]pyridine
• Synonyms: 3-{1-[(5-propyl-3-isoxazolyl)carbonyl]-2-pyrrolidinyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.092066
• LogD (pH = 7.4): 2.1596987
• Log P: 2.1606517
• Molar Refractivity: 79.9414 cm^3
• Polarizability: 29.944254 Å^3
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.33
• LOG S: -1.57
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 4