2-{[1-(2-fluorophenyl)-2,2-dimethylcyclopropyl]formamido}-N-(1,3-thiazol-2-yl)acetamide

• ChemBase ID: 569237
• Molecular Formular: C17H18FN3O2S
• Molecular Mass: 347.4071232
• Monoisotopic Mass: 347.11037605
• SMILES: C1(C(C1)(C)C)(C(=O)NCC(=O)Nc1nccs1)c1c(F)cccc1
• Canonical SMILES: O=C(Nc1nccs1)CNC(=O)C1(CC1(C)C)c1ccccc1F
• InChI: InChI=1S/C17H18FN3O2S/c1-16(2)10-17(16,11-5-3-4-6-12(11)18)14(23)20-9-13(22)21-15-19-7-8-24-15/h3-8H,9-10H2,1-2H3,(H,20,23)(H,19,21,22)
• InChIKey: NUAWRVLXVUCMRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(2-fluorophenyl)-2,2-dimethylcyclopropyl]formamido}-N-(1,3-thiazol-2-yl)acetamide
• IUPAC Traditional name: 2-{[1-(2-fluorophenyl)-2,2-dimethylcyclopropyl]formamido}-N-(1,3-thiazol-2-yl)acetamide
• Synonyms: 1-(2-fluorophenyl)-2,2-dimethyl-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]cyclopropanecarboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.527085
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6480935
• LogD (pH = 7.4): 2.6477942
• Log P: 2.6480985
• Molar Refractivity: 89.6415 cm^3
• Polarizability: 33.859547 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.76
• LOG S: -4.09
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 5