methyl (2S)-1-{5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}pyrrolidine-2-carboxylate

• ChemBase ID: 863284
• Molecular Formular: C20H20N4O4
• Molecular Mass: 380.3972
• Monoisotopic Mass: 380.14845514
• SMILES: n1c(onc1COc1ccccc1)c1cnc(N2[C@H](C(=O)OC)CCC2)cc1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1c1ccc(cn1)c1onc(n1)COc1ccccc1
• InChI: InChI=1S/C20H20N4O4/c1-26-20(25)16-8-5-11-24(16)18-10-9-14(12-21-18)19-22-17(23-28-19)13-27-15-6-3-2-4-7-15/h2-4,6-7,9-10,12,16H,5,8,11,13H2,1H3/t16-/m0/s1
• InChIKey: SAKTZMYFJUEJLD-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-1-{5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S)-1-{5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}pyrrolidine-2-carboxylate
• Synonyms: methyl 1-{5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl}-L-prolinate

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.5998921
• LogD (pH = 7.4): 3.5999784
• Log P: 3.5999794
• Molar Refractivity: 113.0874 cm^3
• Polarizability: 39.175304 Å^3
• Polar Surface Area: 90.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.96
• LOG S: -4.91
• Polar Surface Area: 90.58 Å^2
• Rotatable Bonds: 6