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

• ChemBase ID: 422861
• Molecular Formular: C19H18N4O3
• Molecular Mass: 350.37122
• Monoisotopic Mass: 350.13789046
• SMILES: n1c(noc1CN1C(c2ncccc2)CCC1)c1cc2c(OCO2)cc1
• Canonical SMILES: C1CN(C(C1)c1ccccn1)Cc1onc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H18N4O3/c1-2-8-20-14(4-1)15-5-3-9-23(15)11-18-21-19(22-26-18)13-6-7-16-17(10-13)25-12-24-16/h1-2,4,6-8,10,15H,3,5,9,11-12H2
• InChIKey: PCLZTQQBBKRSIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.2458692
• LogD (pH = 7.4): 3.0998886
• Log P: 3.135411
• Molar Refractivity: 104.9416 cm^3
• Polarizability: 36.88133 Å^3
• Polar Surface Area: 73.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.98
• LOG S: -1.78
• Polar Surface Area: 73.51 Å^2
• Rotatable Bonds: 4