5-({[3-(cyclohexylsulfanyl)propyl]carbamoyl}amino)-2-fluorobenzamide

• ChemBase ID: 558835
• Molecular Formular: C17H24FN3O2S
• Molecular Mass: 353.4547632
• Monoisotopic Mass: 353.15732624
• SMILES: c1(C(=O)N)c(ccc(NC(=O)NCCCSC2CCCCC2)c1)F
• Canonical SMILES: O=C(Nc1ccc(c(c1)C(=O)N)F)NCCCSC1CCCCC1
• InChI: InChI=1S/C17H24FN3O2S/c18-15-8-7-12(11-14(15)16(19)22)21-17(23)20-9-4-10-24-13-5-2-1-3-6-13/h7-8,11,13H,1-6,9-10H2,(H2,19,22)(H2,20,21,23)
• InChIKey: ZCVDIZMQLFFULP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({[3-(cyclohexylsulfanyl)propyl]carbamoyl}amino)-2-fluorobenzamide
• IUPAC Traditional name: 5-({[3-(cyclohexylsulfanyl)propyl]carbamoyl}amino)-2-fluorobenzamide
• Synonyms: 5-[({[3-(cyclohexylthio)propyl]amino}carbonyl)amino]-2-fluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.445016
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.6943798
• LogD (pH = 7.4): 2.694383
• Log P: 2.6943798
• Molar Refractivity: 96.7391 cm^3
• Polarizability: 35.945717 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 3.46
• LOG S: -4.73
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 7