1-(3-chloro-4-methoxyphenyl)-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase ID: 438667
• Molecular Formular: C16H17ClN4O4
• Molecular Mass: 364.78358
• Monoisotopic Mass: 364.09383272
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1nnc(o1)C)c1cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)N1CC(CC1=O)C(=O)NCc1nnc(o1)C
• InChI: InChI=1S/C16H17ClN4O4/c1-9-19-20-14(25-9)7-18-16(23)10-5-15(22)21(8-10)11-3-4-13(24-2)12(17)6-11/h3-4,6,10H,5,7-8H2,1-2H3,(H,18,23)
• InChIKey: ZTCOZIIQPGCCGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloro-4-methoxyphenyl)-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC Traditional name: 1-(3-chloro-4-methoxyphenyl)-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• Synonyms: 1-(3-chloro-4-methoxyphenyl)-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-oxo-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.479004
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5540724
• LogD (pH = 7.4): -0.554104
• Log P: -0.5540719
• Molar Refractivity: 90.3109 cm^3
• Polarizability: 34.09919 Å^3
• Polar Surface Area: 97.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.15
• LOG S: -3.3
• Polar Surface Area: 97.56 Å^2
• Rotatable Bonds: 5