N-[(5-chloro-2-methoxyphenyl)methyl]-N-ethyl-1,2,5-oxadiazole-3-carboxamide

• ChemBase ID: 430708
• Molecular Formular: C13H14ClN3O3
• Molecular Mass: 295.72156
• Monoisotopic Mass: 295.072369
• SMILES: c1(C(=O)N(Cc2c(ccc(c2)Cl)OC)CC)nonc1
• Canonical SMILES: CCN(C(=O)c1nonc1)Cc1cc(Cl)ccc1OC
• InChI: InChI=1S/C13H14ClN3O3/c1-3-17(13(18)11-7-15-20-16-11)8-9-6-10(14)4-5-12(9)19-2/h4-7H,3,8H2,1-2H3
• InChIKey: FVOHOPMFFGWFDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-chloro-2-methoxyphenyl)methyl]-N-ethyl-1,2,5-oxadiazole-3-carboxamide
• IUPAC Traditional name: N-[(5-chloro-2-methoxyphenyl)methyl]-N-ethyl-1,2,5-oxadiazole-3-carboxamide
• Synonyms: N-(5-chloro-2-methoxybenzyl)-N-ethyl-1,2,5-oxadiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7735883
• LogD (pH = 7.4): 1.7735883
• Log P: 1.7735883
• Molar Refractivity: 75.5576 cm^3
• Polarizability: 27.902863 Å^3
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.09
• LOG S: -3.99
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 5