2-(5-{[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)pyridine

• ChemBase ID: 783349
• Molecular Formular: C18H22N4O
• Molecular Mass: 310.39348
• Monoisotopic Mass: 310.17936134
• SMILES: n1c(noc1CN1C(CC=C)(CC=C)CCC1)c1ncccc1
• Canonical SMILES: C=CCC1(CC=C)CCCN1Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C18H22N4O/c1-3-9-18(10-4-2)11-7-13-22(18)14-16-20-17(21-23-16)15-8-5-6-12-19-15/h3-6,8,12H,1-2,7,9-11,13-14H2
• InChIKey: KHFCISGPLFRXRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-{[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)pyridine
• IUPAC Traditional name: 2-(5-{[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)pyridine
• Synonyms: 2-{5-[(2,2-diallyl-1-pyrrolidinyl)methyl]-1,2,4-oxadiazol-3-yl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.48868853
• LogD (pH = 7.4): 2.2006211
• Log P: 3.6519237
• Molar Refractivity: 102.3622 cm^3
• Polarizability: 35.408142 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.05
• LOG S: -2.54
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 7