3-{2-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide

• ChemBase ID: 860621
• Molecular Formular: C25H28N4O4
• Molecular Mass: 448.51422
• Monoisotopic Mass: 448.2110554
• SMILES: n1c(noc1CN(C(=O)CCC1(NC(=O)CC1)Cc1ccc(cc1)OC)C)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)CC1(CCC(=O)N(Cc2onc(n2)c2ccccc2)C)CCC(=O)N1
• InChI: InChI=1S/C25H28N4O4/c1-29(17-22-26-24(28-33-22)19-6-4-3-5-7-19)23(31)13-15-25(14-12-21(30)27-25)16-18-8-10-20(32-2)11-9-18/h3-11H,12-17H2,1-2H3,(H,27,30)
• InChIKey: ZQPIMFXXXCSQDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
• IUPAC Traditional name: 3-{2-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
• Synonyms: 3-[2-(4-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.89762
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8443267
• LogD (pH = 7.4): 2.8443267
• Log P: 2.8443267
• Molar Refractivity: 134.7699 cm^3
• Polarizability: 47.934975 Å^3
• Polar Surface Area: 97.56 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.11
• LOG S: -3.14
• Polar Surface Area: 97.56 Å^2
• Rotatable Bonds: 8