1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-(pyridin-2-yl)propan-1-one

• ChemBase ID: 341210
• Molecular Formular: C20H20N4O2
• Molecular Mass: 348.3984
• Monoisotopic Mass: 348.1586259
• SMILES: n1c(onc1c1ccccc1)C1N(C(=O)CCc2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccccc1)CCc1ccccn1
• InChI: InChI=1S/C20H20N4O2/c25-18(12-11-16-9-4-5-13-21-16)24-14-6-10-17(24)20-22-19(23-26-20)15-7-2-1-3-8-15/h1-5,7-9,13,17H,6,10-12,14H2
• InChIKey: SONJQIMZUDZQCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-(pyridin-2-yl)propan-1-one
• IUPAC Traditional name: 1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-(pyridin-2-yl)propan-1-one
• Synonyms: 2-{3-oxo-3-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]propyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9860082
• LogD (pH = 7.4): 3.0318272
• Log P: 3.032446
• Molar Refractivity: 108.2546 cm^3
• Polarizability: 37.777058 Å^3
• Polar Surface Area: 72.12 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: 2.53
• LOG S: -2.6
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 5