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

• ChemBase ID: 733641
• Molecular Formular: C17H20N4O4
• Molecular Mass: 344.3651
• Monoisotopic Mass: 344.14845514
• SMILES: n1c(onc1C(C)C)C1N(C(=O)Nc2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)C(C)C)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H20N4O4/c1-10(2)15-19-16(25-20-15)12-4-3-7-21(12)17(22)18-11-5-6-13-14(8-11)24-9-23-13/h5-6,8,10,12H,3-4,7,9H2,1-2H3,(H,18,22)
• InChIKey: NUQORZKTYDTLKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.405643
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1511729
• LogD (pH = 7.4): 3.1511726
• Log P: 3.1511729
• Molar Refractivity: 90.8258 cm^3
• Polarizability: 33.844868 Å^3
• Polar Surface Area: 89.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.55
• LOG S: -3.04
• Polar Surface Area: 89.72 Å^2
• Rotatable Bonds: 3