N-(2-ethylphenyl)-3-({2-[(prop-2-en-1-yl)amino]phenyl}formamido)propanamide

• ChemBase ID: 458222
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: c1(C(=O)NCCC(=O)Nc2c(CC)cccc2)c(NCC=C)cccc1
• Canonical SMILES: C=CCNc1ccccc1C(=O)NCCC(=O)Nc1ccccc1CC
• InChI: InChI=1S/C21H25N3O2/c1-3-14-22-19-12-8-6-10-17(19)21(26)23-15-13-20(25)24-18-11-7-5-9-16(18)4-2/h3,5-12,22H,1,4,13-15H2,2H3,(H,23,26)(H,24,25)
• InChIKey: BJHLOAGLRMODFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-ethylphenyl)-3-({2-[(prop-2-en-1-yl)amino]phenyl}formamido)propanamide
• IUPAC Traditional name: N-(2-ethylphenyl)-3-{[2-(prop-2-en-1-ylamino)phenyl]formamido}propanamide
• Synonyms: 2-(allylamino)-N-{3-[(2-ethylphenyl)amino]-3-oxopropyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.197001
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 4.008306
• LogD (pH = 7.4): 4.008871
• Log P: 4.008878
• Molar Refractivity: 108.0931 cm^3
• Polarizability: 39.507324 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 3.37
• LOG S: -4.64
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 9