2-({ethyl[(2E)-3-phenylprop-2-en-1-yl]amino}methyl)benzoic acid

• ChemBase ID: 633533
• Molecular Formular: C19H21NO2
• Molecular Mass: 295.37554
• Monoisotopic Mass: 295.15722892
• SMILES: C(=O)(c1c(CN(C/C=C/c2ccccc2)CC)cccc1)O
• Canonical SMILES: CCN(Cc1ccccc1C(=O)O)C/C=C/c1ccccc1
• InChI: InChI=1S/C19H21NO2/c1-2-20(14-8-11-16-9-4-3-5-10-16)15-17-12-6-7-13-18(17)19(21)22/h3-13H,2,14-15H2,1H3,(H,21,22)/b11-8+
• InChIKey: RQSRSDQOIMGPFQ-DHZHZOJOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({ethyl[(2E)-3-phenylprop-2-en-1-yl]amino}methyl)benzoic acid
• IUPAC Traditional name: 2-({ethyl[(2E)-3-phenylprop-2-en-1-yl]amino}methyl)benzoic acid
• Synonyms: 2-({ethyl[(2E)-3-phenylprop-2-en-1-yl]amino}methyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2488053
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5320892
• LogD (pH = 7.4): 1.5239722
• Log P: 1.533184
• Molar Refractivity: 91.5367 cm^3
• Polarizability: 34.678436 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.05
• LOG S: -3.1
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 7