N-(2-ethoxyphenyl)-2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide

• ChemBase ID: 365278
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: n1c(onc1C(C)C)C1N(C(=O)Nc2c(OCC)cccc2)CCC1
• Canonical SMILES: CCOc1ccccc1NC(=O)N1CCCC1c1onc(n1)C(C)C
• InChI: InChI=1S/C18H24N4O3/c1-4-24-15-10-6-5-8-13(15)19-18(23)22-11-7-9-14(22)17-20-16(12(2)3)21-25-17/h5-6,8,10,12,14H,4,7,9,11H2,1-3H3,(H,19,23)
• InChIKey: OGDLSLLXMYNCNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-ethoxyphenyl)-2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
• IUPAC Traditional name: N-(2-ethoxyphenyl)-2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxamide
• Synonyms: N-(2-ethoxyphenyl)-2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.825553
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.617774
• LogD (pH = 7.4): 3.6177585
• Log P: 3.6177742
• Molar Refractivity: 96.2707 cm^3
• Polarizability: 35.680546 Å^3
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.77
• LOG S: -3.22
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 5