3-{[(2-methoxyphenyl)methyl](prop-2-en-1-yl)amino}propane-1,2-diol

• ChemBase ID: 719177
• Molecular Formular: C14H21NO3
• Molecular Mass: 251.32144
• Monoisotopic Mass: 251.15214354
• SMILES: c1(CN(CC(O)CO)CC=C)c(OC)cccc1
• Canonical SMILES: C=CCN(Cc1ccccc1OC)CC(CO)O
• InChI: InChI=1S/C14H21NO3/c1-3-8-15(10-13(17)11-16)9-12-6-4-5-7-14(12)18-2/h3-7,13,16-17H,1,8-11H2,2H3
• InChIKey: DQVDZYPEHMBIMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2-methoxyphenyl)methyl](prop-2-en-1-yl)amino}propane-1,2-diol
• IUPAC Traditional name: 3-{[(2-methoxyphenyl)methyl](prop-2-en-1-yl)amino}propane-1,2-diol
• Synonyms: 3-[allyl(2-methoxybenzyl)amino]propane-1,2-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.996596
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.70812213
• LogD (pH = 7.4): 0.8765249
• Log P: 1.1677842
• Molar Refractivity: 72.4814 cm^3
• Polarizability: 28.255684 Å^3
• Polar Surface Area: 52.93 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: 2.05
• LOG S: -1.78
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 8