N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]but-3-enamide

• ChemBase ID: 865847
• Molecular Formular: C19H20N2O2
• Molecular Mass: 308.3743
• Monoisotopic Mass: 308.15247789
• SMILES: N1(C(=O)CC(C1)NC(=O)CC=C)Cc1c2c(ccc1)cccc2
• Canonical SMILES: C=CCC(=O)NC1CC(=O)N(C1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C19H20N2O2/c1-2-6-18(22)20-16-11-19(23)21(13-16)12-15-9-5-8-14-7-3-4-10-17(14)15/h2-5,7-10,16H,1,6,11-13H2,(H,20,22)
• InChIKey: YXAXISRJFUYGMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]but-3-enamide
• IUPAC Traditional name: N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]but-3-enamide
• Synonyms: N-[1-(1-naphthylmethyl)-5-oxo-3-pyrrolidinyl]-3-butenamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.735368
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9921018
• LogD (pH = 7.4): 1.9921018
• Log P: 1.9921018
• Molar Refractivity: 89.7982 cm^3
• Polarizability: 35.87174 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.21
• LOG S: -2.98
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5