[3-({[(2-ethoxypyridin-3-yl)methyl]amino}methyl)-2,4,6-trimethylphenyl]methanol

• ChemBase ID: 777957
• Molecular Formular: C19H26N2O2
• Molecular Mass: 314.42194
• Monoisotopic Mass: 314.19942808
• SMILES: c1(c(c(cc(c1CO)C)C)CNCc1c(nccc1)OCC)C
• Canonical SMILES: CCOc1ncccc1CNCc1c(C)cc(c(c1C)CO)C
• InChI: InChI=1S/C19H26N2O2/c1-5-23-19-16(7-6-8-21-19)10-20-11-17-13(2)9-14(3)18(12-22)15(17)4/h6-9,20,22H,5,10-12H2,1-4H3
• InChIKey: ZXOFHOGSYBAPKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-({[(2-ethoxypyridin-3-yl)methyl]amino}methyl)-2,4,6-trimethylphenyl]methanol
• IUPAC Traditional name: [3-({[(2-ethoxypyridin-3-yl)methyl]amino}methyl)-2,4,6-trimethylphenyl]methanol
• Synonyms: [3-({[(2-ethoxypyridin-3-yl)methyl]amino}methyl)-2,4,6-trimethylphenyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.066609
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.93367976
• LogD (pH = 7.4): 2.6499321
• Log P: 3.604904
• Molar Refractivity: 95.2265 cm^3
• Polarizability: 36.34754 Å^3
• Polar Surface Area: 54.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.83
• LOG S: -2.9
• Polar Surface Area: 54.38 Å^2
• Rotatable Bonds: 7