2-methoxy-4-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}pyridine

• ChemBase ID: 747837
• Molecular Formular: C18H17N5O3
• Molecular Mass: 351.35928
• Monoisotopic Mass: 351.13313943
• SMILES: n1c(onc1c1ncccc1)C1N(C(=O)c2cc(ncc2)OC)CCC1
• Canonical SMILES: COc1nccc(c1)C(=O)N1CCCC1c1onc(n1)c1ccccn1
• InChI: InChI=1S/C18H17N5O3/c1-25-15-11-12(7-9-20-15)18(24)23-10-4-6-14(23)17-21-16(22-26-17)13-5-2-3-8-19-13/h2-3,5,7-9,11,14H,4,6,10H2,1H3
• InChIKey: ZJLSQAADANLBLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-4-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}pyridine
• IUPAC Traditional name: 2-methoxy-4-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}pyridine
• Synonyms: 2-methoxy-4-({2-[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidinyl}carbonyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.1896799
• LogD (pH = 7.4): 2.189704
• Log P: 2.1897042
• Molar Refractivity: 104.2738 cm^3
• Polarizability: 35.556953 Å^3
• Polar Surface Area: 94.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.0
• LOG S: -2.62
• Polar Surface Area: 94.24 Å^2
• Rotatable Bonds: 4