methyl 1-{5-[(2E)-but-2-en-1-yl]-1,3,4-oxadiazole-2-carbonyl}-3-phenylpyrrolidine-3-carboxylate

• ChemBase ID: 691863
• Molecular Formular: C19H21N3O4
• Molecular Mass: 355.38774
• Monoisotopic Mass: 355.15320617
• SMILES: c1(nnc(o1)C/C=C/C)C(=O)N1CC(C(=O)OC)(CC1)c1ccccc1
• Canonical SMILES: C/C=C/Cc1nnc(o1)C(=O)N1CCC(C1)(C(=O)OC)c1ccccc1
• InChI: InChI=1S/C19H21N3O4/c1-3-4-10-15-20-21-16(26-15)17(23)22-12-11-19(13-22,18(24)25-2)14-8-6-5-7-9-14/h3-9H,10-13H2,1-2H3/b4-3+
• InChIKey: XOYKAQLNZKKCSI-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-{5-[(2E)-but-2-en-1-yl]-1,3,4-oxadiazole-2-carbonyl}-3-phenylpyrrolidine-3-carboxylate
• IUPAC Traditional name: methyl 1-{5-[(2E)-but-2-en-1-yl]-1,3,4-oxadiazole-2-carbonyl}-3-phenylpyrrolidine-3-carboxylate
• Synonyms: methyl 1-({5-[(2E)-but-2-en-1-yl]-1,3,4-oxadiazol-2-yl}carbonyl)-3-phenylpyrrolidine-3-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6012008
• LogD (pH = 7.4): 1.6012008
• Log P: 1.6012008
• Molar Refractivity: 97.7108 cm^3
• Polarizability: 36.130154 Å^3
• Polar Surface Area: 85.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.08
• LOG S: -3.57
• Polar Surface Area: 85.53 Å^2
• Rotatable Bonds: 6