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

• ChemBase ID: 659762
• Molecular Formular: C16H21N3O2S
• Molecular Mass: 319.42184
• Monoisotopic Mass: 319.13544793
• SMILES: c1(C(=O)NC(c2oc(nn2)C(C)C)C)scc2c1CCCC2
• Canonical SMILES: CC(c1nnc(o1)C(C)C)NC(=O)c1scc2c1CCCC2
• InChI: InChI=1S/C16H21N3O2S/c1-9(2)15-18-19-16(21-15)10(3)17-14(20)13-12-7-5-4-6-11(12)8-22-13/h8-10H,4-7H2,1-3H3,(H,17,20)
• InChIKey: STQISXLCDRKMEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.590704
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1271281
• LogD (pH = 7.4): 3.1271281
• Log P: 3.1271281
• Molar Refractivity: 87.4064 cm^3
• Polarizability: 32.18753 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: 3.31
• LOG S: -4.36
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 4