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

• ChemBase ID: 537960
• Molecular Formular: C18H18N4O
• Molecular Mass: 306.36172
• Monoisotopic Mass: 306.14806122
• SMILES: n1c(noc1c1ccccc1)CN1C(c2ncccc2)CCC1
• Canonical SMILES: c1ccc(nc1)C1CCCN1Cc1noc(n1)c1ccccc1
• InChI: InChI=1S/C18H18N4O/c1-2-7-14(8-3-1)18-20-17(21-23-18)13-22-12-6-10-16(22)15-9-4-5-11-19-15/h1-5,7-9,11,16H,6,10,12-13H2
• InChIKey: OAGGTMHKBHLSHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 0
• Log P: 2.7
• LOG S: -1.43
• Polar Surface Area: 55.05 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0409234
• LogD (pH = 7.4): 3.4398828
• Log P: 3.4483123
• Molar Refractivity: 99.0489 cm^3
• Polarizability: 34.417606 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 4