2-methyl-6-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-1,3-benzoxazole

• ChemBase ID: 499036
• Molecular Formular: C14H13N3O3
• Molecular Mass: 271.27132
• Monoisotopic Mass: 271.09569129
• SMILES: n1c(noc1c1cc2oc(nc2cc1)C)C1COCC1
• Canonical SMILES: Cc1nc2c(o1)cc(cc2)c1onc(n1)C1COCC1
• InChI: InChI=1S/C14H13N3O3/c1-8-15-11-3-2-9(6-12(11)19-8)14-16-13(17-20-14)10-4-5-18-7-10/h2-3,6,10H,4-5,7H2,1H3
• InChIKey: MKLYBKVWNFVJBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-1,3-benzoxazole
• IUPAC Traditional name: 2-methyl-6-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-1,3-benzoxazole
• Synonyms: 2-methyl-6-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0774825
• LogD (pH = 7.4): 2.0774863
• Log P: 2.0774863
• Molar Refractivity: 81.5016 cm^3
• Polarizability: 28.239052 Å^3
• Polar Surface Area: 74.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.34
• LOG S: -2.32
• Polar Surface Area: 74.18 Å^2
• Rotatable Bonds: 2