N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]-5-propyl-1,2-oxazole-4-carboxamide

• ChemBase ID: 722491
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: c1(C(=O)NC2CC(=O)N(Cc3c4c(ccc3)cccc4)C2)c(onc1)CCC
• Canonical SMILES: CCCc1oncc1C(=O)NC1CC(=O)N(C1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C22H23N3O3/c1-2-6-20-19(12-23-28-20)22(27)24-17-11-21(26)25(14-17)13-16-9-5-8-15-7-3-4-10-18(15)16/h3-5,7-10,12,17H,2,6,11,13-14H2,1H3,(H,24,27)
• InChIKey: DWGZEGZMDBMRHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]-5-propyl-1,2-oxazole-4-carboxamide
• IUPAC Traditional name: N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]-5-propyl-1,2-oxazole-4-carboxamide
• Synonyms: N-[1-(1-naphthylmethyl)-5-oxopyrrolidin-3-yl]-5-propylisoxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.296395
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5363572
• LogD (pH = 7.4): 2.536357
• Log P: 2.5363574
• Molar Refractivity: 106.9134 cm^3
• Polarizability: 41.37309 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.62
• LOG S: -4.19
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 6