1-ethyl-4-[(2S)-2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 602924
• Molecular Formular: C19H19N5O3
• Molecular Mass: 365.38586
• Monoisotopic Mass: 365.14878949
• SMILES: n1c(onc1c1cnccc1)[C@H]1N(C(=O)c2cc(=O)n(cc2)CC)CCC1
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1CCC[C@H]1c1onc(n1)c1cccnc1
• InChI: InChI=1S/C19H19N5O3/c1-2-23-10-7-13(11-16(23)25)19(26)24-9-4-6-15(24)18-21-17(22-27-18)14-5-3-8-20-12-14/h3,5,7-8,10-12,15H,2,4,6,9H2,1H3/t15-/m0/s1
• InChIKey: HBQAUQXKFZDJHA-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-[(2S)-2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-ethyl-4-[(2S)-2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]pyridin-2-one
• Synonyms: 1-ethyl-4-{[(2S)-2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]carbonyl}pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2819258
• LogD (pH = 7.4): 1.287627
• Log P: 1.2877003
• Molar Refractivity: 110.4016 cm^3
• Polarizability: 37.428005 Å^3
• Polar Surface Area: 92.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.44
• LOG S: -2.24
• Polar Surface Area: 94.12 Å^2
• Rotatable Bonds: 4