3-(2,4-dimethoxyphenyl)-5-[3-(propan-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]-1,2,4-oxadiazole

• ChemBase ID: 756144
• Molecular Formular: C16H19N3O4
• Molecular Mass: 317.33976
• Monoisotopic Mass: 317.1375561
• SMILES: n1c(noc1C1ON=C(C1)C(C)C)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1c1noc(n1)C1ON=C(C1)C(C)C
• InChI: InChI=1S/C16H19N3O4/c1-9(2)12-8-14(22-18-12)16-17-15(19-23-16)11-6-5-10(20-3)7-13(11)21-4/h5-7,9,14H,8H2,1-4H3
• InChIKey: MSDKGVBBVKIXIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dimethoxyphenyl)-5-[3-(propan-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]-1,2,4-oxadiazole
• IUPAC Traditional name: 3-(2,4-dimethoxyphenyl)-5-(3-isopropyl-4,5-dihydro-1,2-oxazol-5-yl)-1,2,4-oxadiazole
• Synonyms: 3-(2,4-dimethoxyphenyl)-5-(3-isopropyl-4,5-dihydro-5-isoxazolyl)-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.7140832
• LogD (pH = 7.4): 3.7188282
• Log P: 3.718889
• Molar Refractivity: 94.479 cm^3
• Polarizability: 32.524258 Å^3
• Polar Surface Area: 78.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.74
• LOG S: -3.0
• Polar Surface Area: 78.97 Å^2
• Rotatable Bonds: 5