N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}butanamide

• ChemBase ID: 848145
• Molecular Formular: C17H24N2O3
• Molecular Mass: 304.38406
• Monoisotopic Mass: 304.17869264
• SMILES: N1(C(=O)CC(C1)NC(=O)CCC)CCc1ccc(cc1)OC
• Canonical SMILES: CCCC(=O)NC1CC(=O)N(C1)CCc1ccc(cc1)OC
• InChI: InChI=1S/C17H24N2O3/c1-3-4-16(20)18-14-11-17(21)19(12-14)10-9-13-5-7-15(22-2)8-6-13/h5-8,14H,3-4,9-12H2,1-2H3,(H,18,20)
• InChIKey: RDNRYNQHZZSPEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}butanamide
• IUPAC Traditional name: N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}butanamide
• Synonyms: N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxo-3-pyrrolidinyl}butanamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Molar Refractivity: 84.5221 cm^3
• Polarizability: 32.95313 Å^3
• Polar Surface Area: 58.64 Å^2
• Acid pKa: 15.447072
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4376029
• LogD (pH = 7.4): 1.437603
• Log P: 1.437603

供应商提供(Chembridge)

• Rotatable Bonds: 4
• LOG S: -2.39
• Polar Surface Area: 58.64 Å^2
• H Acceptors: 3
• H Donor: 1
• Log P: 2.66