4-[({[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}amino)methyl]-2,6-dimethylphenyl acetate

• ChemBase ID: 527610
• Molecular Formular: C18H19N3O4
• Molecular Mass: 341.36116
• Monoisotopic Mass: 341.1375561
• SMILES: n1c(onc1CNCc1cc(c(c(c1)C)OC(=O)C)C)c1occc1
• Canonical SMILES: CC(=O)Oc1c(C)cc(cc1C)CNCc1noc(n1)c1ccco1
• InChI: InChI=1S/C18H19N3O4/c1-11-7-14(8-12(2)17(11)24-13(3)22)9-19-10-16-20-18(25-21-16)15-5-4-6-23-15/h4-8,19H,9-10H2,1-3H3
• InChIKey: KGXPSXUUTJKVHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[({[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}amino)methyl]-2,6-dimethylphenyl acetate
• IUPAC Traditional name: 4-[({[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}amino)methyl]-2,6-dimethylphenyl acetate
• Synonyms: 4-[({[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methyl}amino)methyl]-2,6-dimethylphenyl acetate

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 90.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9675308
• LogD (pH = 7.4): 3.1176834
• Log P: 3.1978536
• Molar Refractivity: 102.7527 cm^3
• Polarizability: 35.377987 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 90.39 Å^2
• Rotatable Bonds: 7
• H Acceptors: 7
• H Donor: 1
• Log P: 1.85
• LOG S: -2.26