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

• ChemBase ID: 687596
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: n1c(noc1c1cnc(N2CC(CC2)COC)cc1)C1CC1
• Canonical SMILES: COCC1CCN(C1)c1ccc(cn1)c1onc(n1)C1CC1
• InChI: InChI=1S/C16H20N4O2/c1-21-10-11-6-7-20(9-11)14-5-4-13(8-17-14)16-18-15(19-22-16)12-2-3-12/h4-5,8,11-12H,2-3,6-7,9-10H2,1H3
• InChIKey: QQBHUYPTUXOQTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5508711
• LogD (pH = 7.4): 2.633612
• Log P: 2.6347811
• Molar Refractivity: 94.9782 cm^3
• Polarizability: 31.698744 Å^3
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.41
• LOG S: -4.08
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 4