1-cyclopropyl-N-{[3-(2-methoxyethoxy)phenyl]methyl}-5-oxopyrrolidine-3-carboxamide

• ChemBase ID: 696083
• Molecular Formular: C18H24N2O4
• Molecular Mass: 332.39416
• Monoisotopic Mass: 332.17360726
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1cc(OCCOC)ccc1)C1CC1
• Canonical SMILES: COCCOc1cccc(c1)CNC(=O)C1CC(=O)N(C1)C1CC1
• InChI: InChI=1S/C18H24N2O4/c1-23-7-8-24-16-4-2-3-13(9-16)11-19-18(22)14-10-17(21)20(12-14)15-5-6-15/h2-4,9,14-15H,5-8,10-12H2,1H3,(H,19,22)
• InChIKey: VVVKWXCPAJOHGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropyl-N-{[3-(2-methoxyethoxy)phenyl]methyl}-5-oxopyrrolidine-3-carboxamide
• IUPAC Traditional name: 1-cyclopropyl-N-{[3-(2-methoxyethoxy)phenyl]methyl}-5-oxopyrrolidine-3-carboxamide
• Synonyms: 1-cyclopropyl-N-[3-(2-methoxyethoxy)benzyl]-5-oxo-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.316525
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.424843
• LogD (pH = 7.4): 0.42484307
• Log P: 0.42484307
• Molar Refractivity: 89.2899 cm^3
• Polarizability: 34.777912 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.09
• LOG S: -2.86
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 8