2-hydroxy-5-{[(3-phenylprop-2-yn-1-yl)(prop-2-en-1-yl)amino]methyl}benzoic acid

• ChemBase ID: 462563
• Molecular Formular: C20H19NO3
• Molecular Mass: 321.36976
• Monoisotopic Mass: 321.13649347
• SMILES: c1(C(=O)O)c(ccc(c1)CN(CC#Cc1ccccc1)CC=C)O
• Canonical SMILES: C=CCN(Cc1ccc(c(c1)C(=O)O)O)CC#Cc1ccccc1
• InChI: InChI=1S/C20H19NO3/c1-2-12-21(13-6-9-16-7-4-3-5-8-16)15-17-10-11-19(22)18(14-17)20(23)24/h2-5,7-8,10-11,14,22H,1,12-13,15H2,(H,23,24)
• InChIKey: QOZWEKRIJHNJJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-5-{[(3-phenylprop-2-yn-1-yl)(prop-2-en-1-yl)amino]methyl}benzoic acid
• IUPAC Traditional name: 2-hydroxy-5-{[(3-phenylprop-2-yn-1-yl)(prop-2-en-1-yl)amino]methyl}benzoic acid
• Synonyms: 5-{[allyl(3-phenylprop-2-yn-1-yl)amino]methyl}-2-hydroxybenzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.335532
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1176937
• LogD (pH = 7.4): 1.8600571
• Log P: 2.1208048
• Molar Refractivity: 93.245 cm^3
• Polarizability: 35.92 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.24
• LOG S: -2.88
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 8