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

• ChemBase ID: 852445
• Molecular Formular: C18H18N4O2S
• Molecular Mass: 354.42612
• Monoisotopic Mass: 354.11504684
• SMILES: n1c(noc1CCNC(=O)c1sc2c(c1)CCCC2)c1cnccc1
• Canonical SMILES: O=C(c1cc2c(s1)CCCC2)NCCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C18H18N4O2S/c23-18(15-10-12-4-1-2-6-14(12)25-15)20-9-7-16-21-17(22-24-16)13-5-3-8-19-11-13/h3,5,8,10-11H,1-2,4,6-7,9H2,(H,20,23)
• InChIKey: BFJIABJIGSUYLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.654576
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4600415
• LogD (pH = 7.4): 3.465754
• Log P: 3.4658275
• Molar Refractivity: 106.8526 cm^3
• Polarizability: 36.10613 Å^3
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.68
• LOG S: -4.93
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 5