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

• ChemBase ID: 471088
• Molecular Formular: C19H21N3O2
• Molecular Mass: 323.38894
• Monoisotopic Mass: 323.16337693
• SMILES: C(=O)(c1c(NCC=C)cccc1)N[C@H](C(=O)N)Cc1ccccc1
• Canonical SMILES: C=CCNc1ccccc1C(=O)N[C@H](C(=O)N)Cc1ccccc1
• InChI: InChI=1S/C19H21N3O2/c1-2-12-21-16-11-7-6-10-15(16)19(24)22-17(18(20)23)13-14-8-4-3-5-9-14/h2-11,17,21H,1,12-13H2,(H2,20,23)(H,22,24)/t17-/m0/s1
• InChIKey: FHHHKHIGABAVPV-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.282356
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.797164
• LogD (pH = 7.4): 2.7977145
• Log P: 2.7977214
• Molar Refractivity: 96.4093 cm^3
• Polarizability: 35.910294 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 2.49
• LOG S: -3.68
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 8