1-(3-chloro-4-methoxyphenyl)-4-{3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}pyrrolidin-2-one

• ChemBase ID: 854505
• Molecular Formular: C15H16ClN3O3S
• Molecular Mass: 353.82384
• Monoisotopic Mass: 353.06009007
• SMILES: N1(C(=O)CC(c2nc(no2)CSC)C1)c1cc(c(cc1)OC)Cl
• Canonical SMILES: CSCc1noc(n1)C1CC(=O)N(C1)c1ccc(c(c1)Cl)OC
• InChI: InChI=1S/C15H16ClN3O3S/c1-21-12-4-3-10(6-11(12)16)19-7-9(5-14(19)20)15-17-13(8-23-2)18-22-15/h3-4,6,9H,5,7-8H2,1-2H3
• InChIKey: UJGAWLFPORUWFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloro-4-methoxyphenyl)-4-{3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}pyrrolidin-2-one
• IUPAC Traditional name: 1-(3-chloro-4-methoxyphenyl)-4-{3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}pyrrolidin-2-one
• Synonyms: 1-(3-chloro-4-methoxyphenyl)-4-{3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.49866
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3539839
• LogD (pH = 7.4): 2.3539839
• Log P: 2.3539839
• Molar Refractivity: 89.8618 cm^3
• Polarizability: 34.113235 Å^3
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.92
• LOG S: -3.42
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 5