N-[2-fluoro-5-({[2-(2-methylphenoxy)ethyl]carbamoyl}amino)phenyl]-2-methylpropanamide

• ChemBase ID: 517308
• Molecular Formular: C20H24FN3O3
• Molecular Mass: 373.4212632
• Monoisotopic Mass: 373.18016986
• SMILES: N(C(=O)C(C)C)c1cc(NC(=O)NCCOc2c(C)cccc2)ccc1F
• Canonical SMILES: O=C(Nc1ccc(c(c1)NC(=O)C(C)C)F)NCCOc1ccccc1C
• InChI: InChI=1S/C20H24FN3O3/c1-13(2)19(25)24-17-12-15(8-9-16(17)21)23-20(26)22-10-11-27-18-7-5-4-6-14(18)3/h4-9,12-13H,10-11H2,1-3H3,(H,24,25)(H2,22,23,26)
• InChIKey: NRKHSXWMIHBCPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-fluoro-5-({[2-(2-methylphenoxy)ethyl]carbamoyl}amino)phenyl]-2-methylpropanamide
• IUPAC Traditional name: N-[2-fluoro-5-({[2-(2-methylphenoxy)ethyl]carbamoyl}amino)phenyl]-2-methylpropanamide
• Synonyms: N-{2-fluoro-5-[({[2-(2-methylphenoxy)ethyl]amino}carbonyl)amino]phenyl}-2-methylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.74786
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.8824918
• LogD (pH = 7.4): 3.8824737
• Log P: 3.882492
• Molar Refractivity: 104.3686 cm^3
• Polarizability: 38.469627 Å^3
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.99
• LOG S: -5.33
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 7