5-chloro-N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}thiophene-2-carboxamide

• ChemBase ID: 703603
• Molecular Formular: C12H14ClN3O3S
• Molecular Mass: 315.77586
• Monoisotopic Mass: 315.04444
• SMILES: n1c(onc1COC)CN(C(=O)c1sc(cc1)Cl)CC
• Canonical SMILES: COCc1noc(n1)CN(C(=O)c1ccc(s1)Cl)CC
• InChI: InChI=1S/C12H14ClN3O3S/c1-3-16(12(17)8-4-5-9(13)20-8)6-11-14-10(7-18-2)15-19-11/h4-5H,3,6-7H2,1-2H3
• InChIKey: BXIOYCQCNXMJBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}thiophene-2-carboxamide
• IUPAC Traditional name: 5-chloro-N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}thiophene-2-carboxamide
• Synonyms: 5-chloro-N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}thiophene-2-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 0
• Log P: 0.99
• LOG S: -2.35
• Polar Surface Area: 68.46 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.043688
• LogD (pH = 7.4): 2.043688
• Log P: 2.043688
• Molar Refractivity: 76.1665 cm^3
• Polarizability: 28.574749 Å^3
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 6