N-[(2-ethoxypyridin-3-yl)methyl]-5-(oxolan-2-yl)thiophene-2-carboxamide

• ChemBase ID: 662803
• Molecular Formular: C17H20N2O3S
• Molecular Mass: 332.4173
• Monoisotopic Mass: 332.11946351
• SMILES: s1c(C(=O)NCc2c(nccc2)OCC)ccc1C1OCCC1
• Canonical SMILES: CCOc1ncccc1CNC(=O)c1ccc(s1)C1CCCO1
• InChI: InChI=1S/C17H20N2O3S/c1-2-21-17-12(5-3-9-18-17)11-19-16(20)15-8-7-14(23-15)13-6-4-10-22-13/h3,5,7-9,13H,2,4,6,10-11H2,1H3,(H,19,20)
• InChIKey: LNRFOJWPIYHMHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-ethoxypyridin-3-yl)methyl]-5-(oxolan-2-yl)thiophene-2-carboxamide
• IUPAC Traditional name: N-[(2-ethoxypyridin-3-yl)methyl]-5-(oxolan-2-yl)thiophene-2-carboxamide
• Synonyms: N-[(2-ethoxy-3-pyridinyl)methyl]-5-(tetrahydro-2-furanyl)-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.741954
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.734008
• LogD (pH = 7.4): 2.7346113
• Log P: 2.7346191
• Molar Refractivity: 89.4664 cm^3
• Polarizability: 34.088314 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.39
• LOG S: -3.67
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 6