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

• ChemBase ID: 787524
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: c1(C(=O)N2C(c3nc(no3)C(C)C)CCC2)c(noc1C)c1ccccc1
• Canonical SMILES: O=C(c1c(C)onc1c1ccccc1)N1CCCC1c1onc(n1)C(C)C
• InChI: InChI=1S/C20H22N4O3/c1-12(2)18-21-19(27-23-18)15-10-7-11-24(15)20(25)16-13(3)26-22-17(16)14-8-5-4-6-9-14/h4-6,8-9,12,15H,7,10-11H2,1-3H3
• InChIKey: JZJIUZFVSPGAFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)pyrrolidin-2-yl]-3-(propan-2-yl)-1,2,4-oxadiazole
• IUPAC Traditional name: 3-isopropyl-5-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
• Synonyms: 3-isopropyl-5-{1-[(5-methyl-3-phenyl-4-isoxazolyl)carbonyl]-2-pyrrolidinyl}-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• Polarizability: 38.66045 Å^3
• Polar Surface Area: 85.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.8459249
• LogD (pH = 7.4): 3.8459258
• Log P: 3.8459258
• Molar Refractivity: 101.9535 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 85.26 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 0
• Log P: 0.5
• LOG S: -2.3