1-benzyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidin-3-amine

• ChemBase ID: 425601
• Molecular Formular: C19H21N5O
• Molecular Mass: 335.40294
• Monoisotopic Mass: 335.17461032
• SMILES: n1c(noc1CNC1CN(Cc2ccccc2)CC1)c1cnccc1
• Canonical SMILES: c1ccc(cc1)CN1CCC(C1)NCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C19H21N5O/c1-2-5-15(6-3-1)13-24-10-8-17(14-24)21-12-18-22-19(23-25-18)16-7-4-9-20-11-16/h1-7,9,11,17,21H,8,10,12-14H2
• InChIKey: DZJNEWCEOFSQPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidin-3-amine
• IUPAC Traditional name: 1-benzyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidin-3-amine
• Synonyms: 1-benzyl-N-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.26990715
• LogD (pH = 7.4): 1.5216221
• Log P: 2.2925684
• Molar Refractivity: 107.7016 cm^3
• Polarizability: 37.791992 Å^3
• Polar Surface Area: 67.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.69
• LOG S: -2.08
• Polar Surface Area: 67.08 Å^2
• Rotatable Bonds: 6