ethyl 2-{3-[5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-methylpropanamido}acetate

• ChemBase ID: 573959
• Molecular Formular: C17H19N3O6
• Molecular Mass: 361.34926
• Monoisotopic Mass: 361.12738534
• SMILES: n1c(oc(n1)CCC(=O)N(CC(=O)OCC)C)c1cc2c(OCO2)cc1
• Canonical SMILES: CCOC(=O)CN(C(=O)CCc1nnc(o1)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C17H19N3O6/c1-3-23-16(22)9-20(2)15(21)7-6-14-18-19-17(26-14)11-4-5-12-13(8-11)25-10-24-12/h4-5,8H,3,6-7,9-10H2,1-2H3
• InChIKey: YZHAZJRYFVTLDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{3-[5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-methylpropanamido}acetate
• IUPAC Traditional name: ethyl 2-{3-[5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-methylpropanamido}acetate
• Synonyms: ethyl N-{3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]propanoyl}-N-methylglycinate

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.17171153
• LogD (pH = 7.4): 0.17171156
• Log P: 0.17171158
• Molar Refractivity: 100.404 cm^3
• Polarizability: 35.00487 Å^3
• Polar Surface Area: 103.99 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 0.13
• LOG S: -2.34
• Polar Surface Area: 103.99 Å^2
• Rotatable Bonds: 6