N-[2-fluoro-5-({[3-(methylsulfanyl)propyl]carbamoyl}amino)phenyl]-2-methylpropanamide

• ChemBase ID: 600928
• Molecular Formular: C15H22FN3O2S
• Molecular Mass: 327.4174832
• Monoisotopic Mass: 327.14167618
• SMILES: N(C(=O)C(C)C)c1cc(NC(=O)NCCCSC)ccc1F
• Canonical SMILES: CSCCCNC(=O)Nc1ccc(c(c1)NC(=O)C(C)C)F
• InChI: InChI=1S/C15H22FN3O2S/c1-10(2)14(20)19-13-9-11(5-6-12(13)16)18-15(21)17-7-4-8-22-3/h5-6,9-10H,4,7-8H2,1-3H3,(H,19,20)(H2,17,18,21)
• InChIKey: QTQTXTBOJMPRGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-fluoro-5-({[3-(methylsulfanyl)propyl]carbamoyl}amino)phenyl]-2-methylpropanamide
• IUPAC Traditional name: N-[2-fluoro-5-({[3-(methylsulfanyl)propyl]carbamoyl}amino)phenyl]-2-methylpropanamide
• Synonyms: N-{2-fluoro-5-[({[3-(methylthio)propyl]amino}carbonyl)amino]phenyl}-2-methylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.748072
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.7332573
• LogD (pH = 7.4): 2.733239
• Log P: 2.7332575
• Molar Refractivity: 90.6125 cm^3
• Polarizability: 33.1931 Å^3
• Polar Surface Area: 70.23 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: 2.74
• LOG S: -3.93
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 7