N-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

• ChemBase ID: 723254
• Molecular Formular: C14H17N3O2S
• Molecular Mass: 291.36868
• Monoisotopic Mass: 291.1041478
• SMILES: c1(nnc(o1)C)C(NC(=O)c1sc2c(c1)CCCC2)C
• Canonical SMILES: Cc1nnc(o1)C(NC(=O)c1cc2c(s1)CCCC2)C
• InChI: InChI=1S/C14H17N3O2S/c1-8(14-17-16-9(2)19-14)15-13(18)12-7-10-5-3-4-6-11(10)20-12/h7-8H,3-6H2,1-2H3,(H,15,18)
• InChIKey: LCWXARORHAFUBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• IUPAC Traditional name: N-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• Synonyms: N-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.353992
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0160453
• LogD (pH = 7.4): 2.0160453
• Log P: 2.0160453
• Molar Refractivity: 78.1431 cm^3
• Polarizability: 28.534283 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.43
• LOG S: -3.4
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 3