N-benzyl-N-ethyl-3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide

• ChemBase ID: 314129
• Molecular Formular: C27H30N2O2
• Molecular Mass: 414.5393
• Monoisotopic Mass: 414.23072821
• SMILES: N1C(Cc2cc3c(cc2)cccc3)(CCC(=O)N(Cc2ccccc2)CC)CCC1=O
• Canonical SMILES: CCN(C(=O)CCC1(CCC(=O)N1)Cc1ccc2c(c1)cccc2)Cc1ccccc1
• InChI: InChI=1S/C27H30N2O2/c1-2-29(20-21-8-4-3-5-9-21)26(31)15-17-27(16-14-25(30)28-27)19-22-12-13-23-10-6-7-11-24(23)18-22/h3-13,18H,2,14-17,19-20H2,1H3,(H,28,30)
• InChIKey: HAWUJDSUQJPBTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N-ethyl-3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• IUPAC Traditional name: N-benzyl-N-ethyl-3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• Synonyms: N-benzyl-N-ethyl-3-[2-(2-naphthylmethyl)-5-oxo-2-pyrrolidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.580052
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.131885
• LogD (pH = 7.4): 4.1318855
• Log P: 4.1318855
• Molar Refractivity: 124.1513 cm^3
• Polarizability: 49.428024 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.44
• LOG S: -4.12
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7