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

• ChemBase ID: 722740
• Molecular Formular: C19H18N4O3
• Molecular Mass: 350.37122
• Monoisotopic Mass: 350.13789046
• SMILES: c1(C(=O)NC2CC(=O)N(Cc3c4c(ccc3)cccc4)C2)nonc1C
• Canonical SMILES: O=C1CC(CN1Cc1cccc2c1cccc2)NC(=O)c1nonc1C
• InChI: InChI=1S/C19H18N4O3/c1-12-18(22-26-21-12)19(25)20-15-9-17(24)23(11-15)10-14-7-4-6-13-5-2-3-8-16(13)14/h2-8,15H,9-11H2,1H3,(H,20,25)
• InChIKey: ANGIDCWOQOYASS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]-1,2,5-oxadiazole-3-carboxamide
• IUPAC Traditional name: 4-methyl-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]-1,2,5-oxadiazole-3-carboxamide
• Synonyms: 4-methyl-N-[1-(1-naphthylmethyl)-5-oxo-3-pyrrolidinyl]-1,2,5-oxadiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.808398
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1112254
• LogD (pH = 7.4): 1.1112105
• Log P: 1.1112255
• Molar Refractivity: 95.7868 cm^3
• Polarizability: 36.834377 Å^3
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.35
• LOG S: -3.27
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 4