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

• ChemBase ID: 716399
• Molecular Formular: C17H21N3O2S
• Molecular Mass: 331.43254
• Monoisotopic Mass: 331.13544793
• SMILES: n1c(onc1CCNC(=O)c1sc2c(c1)CC(CC2)C)C1CC1
• Canonical SMILES: CC1CCc2c(C1)cc(s2)C(=O)NCCc1noc(n1)C1CC1
• InChI: InChI=1S/C17H21N3O2S/c1-10-2-5-13-12(8-10)9-14(23-13)16(21)18-7-6-15-19-17(22-20-15)11-3-4-11/h9-11H,2-8H2,1H3,(H,18,21)
• InChIKey: QWJGQHTWOGWDNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.64723
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.879383
• LogD (pH = 7.4): 3.879383
• Log P: 3.879383
• Molar Refractivity: 90.1706 cm^3
• Polarizability: 33.30874 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.72
• LOG S: -3.94
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 5