5-(3-ethoxyphenyl)-N-methylthiophene-2-carboxamide

• ChemBase ID: 653966
• Molecular Formular: C14H15NO2S
• Molecular Mass: 261.3394
• Monoisotopic Mass: 261.08234973
• SMILES: s1c(C(=O)NC)ccc1c1cc(OCC)ccc1
• Canonical SMILES: CCOc1cccc(c1)c1ccc(s1)C(=O)NC
• InChI: InChI=1S/C14H15NO2S/c1-3-17-11-6-4-5-10(9-11)12-7-8-13(18-12)14(16)15-2/h4-9H,3H2,1-2H3,(H,15,16)
• InChIKey: AEJFHTMNTNGMAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-ethoxyphenyl)-N-methylthiophene-2-carboxamide
• IUPAC Traditional name: 5-(3-ethoxyphenyl)-N-methylthiophene-2-carboxamide
• Synonyms: 5-(3-ethoxyphenyl)-N-methylthiophene-2-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 2.91
• LOG S: -3.59
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• H Acceptors: 2

JChem

• LogD (pH = 5.5): 2.8035116
• LogD (pH = 7.4): 2.8035116
• Log P: 2.8035116
• Molar Refractivity: 73.0551 cm^3
• Polarizability: 28.980305 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.36953
• H Acceptors: 2
• H Donor: 1