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

• ChemBase ID: 729057
• Molecular Formular: C18H17N3O2S
• Molecular Mass: 339.41148
• Monoisotopic Mass: 339.1041478
• SMILES: c1(scc2c1CCCC2)C(=O)NCc1oc(nn1)c1ccccc1
• Canonical SMILES: O=C(c1scc2c1CCCC2)NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C18H17N3O2S/c22-17(16-14-9-5-4-8-13(14)11-24-16)19-10-15-20-21-18(23-15)12-6-2-1-3-7-12/h1-3,6-7,11H,4-5,8-10H2,(H,19,22)
• InChIKey: FEOJFTYTNSNJLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.478802
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2165473
• LogD (pH = 7.4): 3.2165473
• Log P: 3.2165473
• Molar Refractivity: 104.372 cm^3
• Polarizability: 35.13596 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.64
• LOG S: -3.93
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 4