2-({[(2-methoxyphenyl)methyl](prop-2-en-1-yl)amino}methyl)benzoic acid

• ChemBase ID: 523924
• Molecular Formular: C19H21NO3
• Molecular Mass: 311.37494
• Monoisotopic Mass: 311.15214354
• SMILES: C(=O)(c1c(CN(Cc2c(OC)cccc2)CC=C)cccc1)O
• Canonical SMILES: C=CCN(Cc1ccccc1C(=O)O)Cc1ccccc1OC
• InChI: InChI=1S/C19H21NO3/c1-3-12-20(14-16-9-5-7-11-18(16)23-2)13-15-8-4-6-10-17(15)19(21)22/h3-11H,1,12-14H2,2H3,(H,21,22)
• InChIKey: AFZREZXPBXCVTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(2-methoxyphenyl)methyl](prop-2-en-1-yl)amino}methyl)benzoic acid
• IUPAC Traditional name: 2-({[(2-methoxyphenyl)methyl](prop-2-en-1-yl)amino}methyl)benzoic acid
• Synonyms: 2-{[allyl(2-methoxybenzyl)amino]methyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2958446
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1616384
• LogD (pH = 7.4): 1.0291302
• Log P: 1.158569
• Molar Refractivity: 92.0954 cm^3
• Polarizability: 35.254143 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.88
• LOG S: -4.78
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 8