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

• ChemBase ID: 427227
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: n1c(noc1c1cnc(N2C(c3cc(OC)ccc3)CCC2)cc1)C1CC1
• Canonical SMILES: COc1cccc(c1)C1CCCN1c1ccc(cn1)c1onc(n1)C1CC1
• InChI: InChI=1S/C21H22N4O2/c1-26-17-5-2-4-15(12-17)18-6-3-11-25(18)19-10-9-16(13-22-19)21-23-20(24-27-21)14-7-8-14/h2,4-5,9-10,12-14,18H,3,6-8,11H2,1H3
• InChIKey: QOTFCGPFAUEKMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.561533
• LogD (pH = 7.4): 4.6317525
• Log P: 4.632729
• Molar Refractivity: 114.6715 cm^3
• Polarizability: 39.417934 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: 3.98
• LOG S: -4.34
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 4