N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]-2-(thiophen-2-yl)acetamide

• ChemBase ID: 545895
• Molecular Formular: C19H18N2O2S
• Molecular Mass: 338.42342
• Monoisotopic Mass: 338.10889883
• SMILES: C(=O)(NC(c1ccc(cc1)OC)c1ccncc1)Cc1sccc1
• Canonical SMILES: COc1ccc(cc1)C(c1ccncc1)NC(=O)Cc1cccs1
• InChI: InChI=1S/C19H18N2O2S/c1-23-16-6-4-14(5-7-16)19(15-8-10-20-11-9-15)21-18(22)13-17-3-2-12-24-17/h2-12,19H,13H2,1H3,(H,21,22)
• InChIKey: LEGXABCJSJLCSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]-2-(thiophen-2-yl)acetamide
• IUPAC Traditional name: N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]-2-(thiophen-2-yl)acetamide
• Synonyms: N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]-2-(2-thienyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.753947
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.967694
• LogD (pH = 7.4): 3.0724142
• Log P: 3.0739784
• Molar Refractivity: 94.1761 cm^3
• Polarizability: 36.50731 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: 2.24
• LOG S: -2.28
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 6