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

• ChemBase ID: 526435
• Molecular Formular: C19H23N3O
• Molecular Mass: 309.40542
• Monoisotopic Mass: 309.18411237
• SMILES: n1c(noc1CN1C(CC=C)(CC=C)CCC1)c1ccccc1
• Canonical SMILES: C=CCC1(CC=C)CCCN1Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H23N3O/c1-3-11-19(12-4-2)13-8-14-22(19)15-17-20-18(21-23-17)16-9-6-5-7-10-16/h3-7,9-10H,1-2,8,11-15H2
• InChIKey: VTIAXSPXTRTYPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2731267
• LogD (pH = 7.4): 2.954094
• Log P: 4.4985776
• Molar Refractivity: 104.8911 cm^3
• Polarizability: 36.31192 Å^3
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.25
• LOG S: -3.11
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 7