5-[1-(oxane-4-carbonyl)pyrrolidin-2-yl]-3-(propan-2-yl)-1,2,4-oxadiazole

• ChemBase ID: 707743
• Molecular Formular: C15H23N3O3
• Molecular Mass: 293.36142
• Monoisotopic Mass: 293.17394161
• SMILES: n1c(onc1C(C)C)C1N(C(=O)C2CCOCC2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)C(C)C)C1CCOCC1
• InChI: InChI=1S/C15H23N3O3/c1-10(2)13-16-14(21-17-13)12-4-3-7-18(12)15(19)11-5-8-20-9-6-11/h10-12H,3-9H2,1-2H3
• InChIKey: IYAJDSVTCJLMLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(oxane-4-carbonyl)pyrrolidin-2-yl]-3-(propan-2-yl)-1,2,4-oxadiazole
• IUPAC Traditional name: 3-isopropyl-5-[1-(oxane-4-carbonyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
• Synonyms: 3-isopropyl-5-[1-(tetrahydro-2H-pyran-4-ylcarbonyl)-2-pyrrolidinyl]-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7567483
• LogD (pH = 7.4): 1.7567488
• Log P: 1.7567488
• Molar Refractivity: 78.6778 cm^3
• Polarizability: 29.801132 Å^3
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.33
• LOG S: -2.93
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 3