N-(5-fluoro-2-methylphenyl)-2-({2-[(prop-2-en-1-yl)amino]phenyl}formamido)propanamide

• ChemBase ID: 487901
• Molecular Formular: C20H22FN3O2
• Molecular Mass: 355.4059832
• Monoisotopic Mass: 355.16960518
• SMILES: C(=O)(c1c(NCC=C)cccc1)NC(C(=O)Nc1cc(ccc1C)F)C
• Canonical SMILES: C=CCNc1ccccc1C(=O)NC(C(=O)Nc1cc(F)ccc1C)C
• InChI: InChI=1S/C20H22FN3O2/c1-4-11-22-17-8-6-5-7-16(17)20(26)23-14(3)19(25)24-18-12-15(21)10-9-13(18)2/h4-10,12,14,22H,1,11H2,2-3H3,(H,23,26)(H,24,25)
• InChIKey: USPZFESUNFOTSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-fluoro-2-methylphenyl)-2-({2-[(prop-2-en-1-yl)amino]phenyl}formamido)propanamide
• IUPAC Traditional name: N-(5-fluoro-2-methylphenyl)-2-{[2-(prop-2-en-1-ylamino)phenyl]formamido}propanamide
• Synonyms: 2-(allylamino)-N-{2-[(5-fluoro-2-methylphenyl)amino]-1-methyl-2-oxoethyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.960881
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 4.0382047
• LogD (pH = 7.4): 4.038755
• Log P: 4.038763
• Molar Refractivity: 103.503 cm^3
• Polarizability: 37.32799 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: 3.44
• LOG S: -4.73
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 7