1'-(5-ethyl-1,3,4-oxadiazol-2-yl)-3,4-dihydrospiro[1-benzopyran-2,3'-pyrrolidine]-4-one

• ChemBase ID: 649876
• Molecular Formular: C16H17N3O3
• Molecular Mass: 299.32448
• Monoisotopic Mass: 299.12699142
• SMILES: c1(oc(nn1)CC)N1CC2(Oc3c(C(=O)C2)cccc3)CC1
• Canonical SMILES: CCc1nnc(o1)N1CCC2(C1)CC(=O)c1c(O2)cccc1
• InChI: InChI=1S/C16H17N3O3/c1-2-14-17-18-15(21-14)19-8-7-16(10-19)9-12(20)11-5-3-4-6-13(11)22-16/h3-6H,2,7-10H2,1H3
• InChIKey: RVJZNFXEIOJHSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-(5-ethyl-1,3,4-oxadiazol-2-yl)-3,4-dihydrospiro[1-benzopyran-2,3'-pyrrolidine]-4-one
• IUPAC Traditional name: 1'-(5-ethyl-1,3,4-oxadiazol-2-yl)-3H-spiro[1-benzopyran-2,3'-pyrrolidine]-4-one
• Synonyms: 1'-(5-ethyl-1,3,4-oxadiazol-2-yl)spiro[chromene-2,3'-pyrrolidin]-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.522251
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.582589
• LogD (pH = 7.4): 1.5825891
• Log P: 1.5825894
• Molar Refractivity: 81.5046 cm^3
• Polarizability: 30.142109 Å^3
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.7
• LOG S: -3.38
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 2