3,5-difluoro-N-(2-methoxyethyl)-N-(thiophen-2-ylmethyl)pyridine-2-carboxamide

• ChemBase ID: 562150
• Molecular Formular: C14H14F2N2O2S
• Molecular Mass: 312.3349664
• Monoisotopic Mass: 312.07440514
• SMILES: c1(C(=O)N(Cc2sccc2)CCOC)ncc(cc1F)F
• Canonical SMILES: COCCN(C(=O)c1ncc(cc1F)F)Cc1cccs1
• InChI: InChI=1S/C14H14F2N2O2S/c1-20-5-4-18(9-11-3-2-6-21-11)14(19)13-12(16)7-10(15)8-17-13/h2-3,6-8H,4-5,9H2,1H3
• InChIKey: RKXWIXSTMDYBKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-difluoro-N-(2-methoxyethyl)-N-(thiophen-2-ylmethyl)pyridine-2-carboxamide
• IUPAC Traditional name: 3,5-difluoro-N-(2-methoxyethyl)-N-(thiophen-2-ylmethyl)pyridine-2-carboxamide
• Synonyms: 3,5-difluoro-N-(2-methoxyethyl)-N-(2-thienylmethyl)pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.315199
• LogD (pH = 7.4): 2.315199
• Log P: 2.315199
• Molar Refractivity: 75.3797 cm^3
• Polarizability: 28.103876 Å^3
• Polar Surface Area: 42.43 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 0
• Log P: 1.84
• LOG S: -3.05
• Polar Surface Area: 42.43 Å^2