N-[3-(pyridin-3-yloxy)propyl]-1-benzothiophene-5-carboxamide

• ChemBase ID: 789007
• Molecular Formular: C17H16N2O2S
• Molecular Mass: 312.38614
• Monoisotopic Mass: 312.09324876
• SMILES: C(=O)(c1cc2c(scc2)cc1)NCCCOc1cnccc1
• Canonical SMILES: O=C(c1ccc2c(c1)ccs2)NCCCOc1cccnc1
• InChI: InChI=1S/C17H16N2O2S/c20-17(14-4-5-16-13(11-14)6-10-22-16)19-8-2-9-21-15-3-1-7-18-12-15/h1,3-7,10-12H,2,8-9H2,(H,19,20)
• InChIKey: JKQHHLAGUBHWLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(pyridin-3-yloxy)propyl]-1-benzothiophene-5-carboxamide
• IUPAC Traditional name: N-[3-(pyridin-3-yloxy)propyl]-1-benzothiophene-5-carboxamide
• Synonyms: N-[3-(3-pyridinyloxy)propyl]-1-benzothiophene-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.956351
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3400657
• LogD (pH = 7.4): 2.4089515
• Log P: 2.4099238
• Molar Refractivity: 86.6339 cm^3
• Polarizability: 34.22095 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.32
• LOG S: -5.17
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 6