N-[(3,4-difluorophenyl)methyl]-2-(ethylamino)-4-methyl-1,3-thiazole-5-carboxamide

• ChemBase ID: 329331
• Molecular Formular: C14H15F2N3OS
• Molecular Mass: 311.3502064
• Monoisotopic Mass: 311.09038956
• SMILES: c1(c(nc(s1)NCC)C)C(=O)NCc1cc(c(cc1)F)F
• Canonical SMILES: CCNc1nc(c(s1)C(=O)NCc1ccc(c(c1)F)F)C
• InChI: InChI=1S/C14H15F2N3OS/c1-3-17-14-19-8(2)12(21-14)13(20)18-7-9-4-5-10(15)11(16)6-9/h4-6H,3,7H2,1-2H3,(H,17,19)(H,18,20)
• InChIKey: OJSXTPYVGZAFEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4-difluorophenyl)methyl]-2-(ethylamino)-4-methyl-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: N-[(3,4-difluorophenyl)methyl]-2-(ethylamino)-4-methyl-1,3-thiazole-5-carboxamide
• Synonyms: N-(3,4-difluorobenzyl)-2-(ethylamino)-4-methyl-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.297985
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4936874
• LogD (pH = 7.4): 2.4938753
• Log P: 2.4938776
• Molar Refractivity: 79.0782 cm^3
• Polarizability: 28.455938 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.38
• LOG S: -5.1
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 3