N-[5-({cyclohexyl[2-(ethylsulfanyl)ethyl]carbamoyl}amino)-2-fluorophenyl]acetamide

• ChemBase ID: 638349
• Molecular Formular: C19H28FN3O2S
• Molecular Mass: 381.5079232
• Monoisotopic Mass: 381.18862637
• SMILES: C(=O)(N(C1CCCCC1)CCSCC)Nc1cc(NC(=O)C)c(cc1)F
• Canonical SMILES: CCSCCN(C(=O)Nc1ccc(c(c1)NC(=O)C)F)C1CCCCC1
• InChI: InChI=1S/C19H28FN3O2S/c1-3-26-12-11-23(16-7-5-4-6-8-16)19(25)22-15-9-10-17(20)18(13-15)21-14(2)24/h9-10,13,16H,3-8,11-12H2,1-2H3,(H,21,24)(H,22,25)
• InChIKey: LQILJWZGTKYSBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-({cyclohexyl[2-(ethylsulfanyl)ethyl]carbamoyl}amino)-2-fluorophenyl]acetamide
• IUPAC Traditional name: N-[5-({cyclohexyl[2-(ethylsulfanyl)ethyl]carbamoyl}amino)-2-fluorophenyl]acetamide
• Synonyms: N-{5-[({cyclohexyl[2-(ethylthio)ethyl]amino}carbonyl)amino]-2-fluorophenyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.914676
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.5498445
• LogD (pH = 7.4): 3.549832
• Log P: 3.5498447
• Molar Refractivity: 107.4084 cm^3
• Polarizability: 39.81088 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.77
• LOG S: -5.2
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7