2-{4-[(thiophen-2-ylmethoxy)methyl]phenyl}pyridine-4-carboxamide

• ChemBase ID: 503190
• Molecular Formular: C18H16N2O2S
• Molecular Mass: 324.39684
• Monoisotopic Mass: 324.09324876
• SMILES: C(=O)(c1cc(ncc1)c1ccc(cc1)COCc1sccc1)N
• Canonical SMILES: NC(=O)c1ccnc(c1)c1ccc(cc1)COCc1cccs1
• InChI: InChI=1S/C18H16N2O2S/c19-18(21)15-7-8-20-17(10-15)14-5-3-13(4-6-14)11-22-12-16-2-1-9-23-16/h1-10H,11-12H2,(H2,19,21)
• InChIKey: AMGVPPGAGUGKMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(thiophen-2-ylmethoxy)methyl]phenyl}pyridine-4-carboxamide
• IUPAC Traditional name: 2-{4-[(thiophen-2-ylmethoxy)methyl]phenyl}pyridine-4-carboxamide
• Synonyms: 2-{4-[(2-thienylmethoxy)methyl]phenyl}isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.997642
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1515515
• LogD (pH = 7.4): 3.1524098
• Log P: 3.1524205
• Molar Refractivity: 90.8133 cm^3
• Polarizability: 35.823944 Å^3
• Polar Surface Area: 65.21 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: 3.03
• LOG S: -4.15
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 6