5-({[(3-ethoxyphenyl)methyl](2-hydroxyethyl)amino}methyl)-2-hydroxybenzoic acid

• ChemBase ID: 403224
• Molecular Formular: C19H23NO5
• Molecular Mass: 345.38962
• Monoisotopic Mass: 345.15762284
• SMILES: c1(C(=O)O)c(ccc(c1)CN(Cc1cc(OCC)ccc1)CCO)O
• Canonical SMILES: OCCN(Cc1ccc(c(c1)C(=O)O)O)Cc1cccc(c1)OCC
• InChI: InChI=1S/C19H23NO5/c1-2-25-16-5-3-4-14(10-16)12-20(8-9-21)13-15-6-7-18(22)17(11-15)19(23)24/h3-7,10-11,21-22H,2,8-9,12-13H2,1H3,(H,23,24)
• InChIKey: VUSLQDBSJRYQSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({[(3-ethoxyphenyl)methyl](2-hydroxyethyl)amino}methyl)-2-hydroxybenzoic acid
• IUPAC Traditional name: 5-({[(3-ethoxyphenyl)methyl](2-hydroxyethyl)amino}methyl)-2-hydroxybenzoic acid
• Synonyms: 5-{[(3-ethoxybenzyl)(2-hydroxyethyl)amino]methyl}-2-hydroxybenzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.353708
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.42113042
• LogD (pH = 7.4): 0.36814213
• Log P: 0.4210811
• Molar Refractivity: 95.9545 cm^3
• Polarizability: 36.725574 Å^3
• Polar Surface Area: 90.23 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 3.67
• LOG S: -4.27
• Polar Surface Area: 90.23 Å^2
• Rotatable Bonds: 9