methyl 4-[5-({ethyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)-1,2,4-oxadiazol-3-yl]benzoate

• ChemBase ID: 705662
• Molecular Formular: C17H19N5O4
• Molecular Mass: 357.36386
• Monoisotopic Mass: 357.14370411
• SMILES: n1c(noc1CN(Cc1nc(on1)C)CC)c1ccc(C(=O)OC)cc1
• Canonical SMILES: CCN(Cc1onc(n1)c1ccc(cc1)C(=O)OC)Cc1noc(n1)C
• InChI: InChI=1S/C17H19N5O4/c1-4-22(9-14-18-11(2)25-20-14)10-15-19-16(21-26-15)12-5-7-13(8-6-12)17(23)24-3/h5-8H,4,9-10H2,1-3H3
• InChIKey: NUKABMWYKMPQLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[5-({ethyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)-1,2,4-oxadiazol-3-yl]benzoate
• IUPAC Traditional name: methyl 4-[5-({ethyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)-1,2,4-oxadiazol-3-yl]benzoate
• Synonyms: methyl 4-[5-({ethyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)-1,2,4-oxadiazol-3-yl]benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.84152
• LogD (pH = 7.4): 2.8816695
• Log P: 2.8822062
• Molar Refractivity: 105.9089 cm^3
• Polarizability: 35.562202 Å^3
• Polar Surface Area: 107.38 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 9
• H Donor: 0
• Log P: 3.43
• LOG S: -3.73
• Polar Surface Area: 107.38 Å^2
• Rotatable Bonds: 8