5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-2-[2-(pyridin-2-yl)pyrrolidin-1-yl]pyridine

• ChemBase ID: 515390
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: n1c(onc1COC)c1cnc(N2C(c3ncccc3)CCC2)cc1
• Canonical SMILES: COCc1noc(n1)c1ccc(nc1)N1CCCC1c1ccccn1
• InChI: InChI=1S/C18H19N5O2/c1-24-12-16-21-18(25-22-16)13-7-8-17(20-11-13)23-10-4-6-15(23)14-5-2-3-9-19-14/h2-3,5,7-9,11,15H,4,6,10,12H2,1H3
• InChIKey: ZHMALRLULIPEKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-2-[2-(pyridin-2-yl)pyrrolidin-1-yl]pyridine
• IUPAC Traditional name: 5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-2-[2-(pyridin-2-yl)pyrrolidin-1-yl]pyridine
• Synonyms: 5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-2-[2-(2-pyridinyl)-1-pyrrolidinyl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.8406403
• LogD (pH = 7.4): 2.9222693
• Log P: 2.923391
• Molar Refractivity: 104.6585 cm^3
• Polarizability: 35.667778 Å^3
• Polar Surface Area: 77.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.63
• LOG S: -3.02
• Polar Surface Area: 77.17 Å^2
• Rotatable Bonds: 4