2-[({2-[3-(azocan-1-yl)-2-hydroxypropoxy]-4-methoxyphenyl}methyl)amino]propane-1,3-diol

• ChemBase ID: 418665
• Molecular Formular: C21H36N2O5
• Molecular Mass: 396.52094
• Monoisotopic Mass: 396.26242226
• SMILES: c1(c(CNC(CO)CO)ccc(c1)OC)OCC(CN1CCCCCCC1)O
• Canonical SMILES: OCC(NCc1ccc(cc1OCC(CN1CCCCCCC1)O)OC)CO
• InChI: InChI=1S/C21H36N2O5/c1-27-20-8-7-17(12-22-18(14-24)15-25)21(11-20)28-16-19(26)13-23-9-5-3-2-4-6-10-23/h7-8,11,18-19,22,24-26H,2-6,9-10,12-16H2,1H3
• InChIKey: VGRLMPWZACFLSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({2-[3-(azocan-1-yl)-2-hydroxypropoxy]-4-methoxyphenyl}methyl)amino]propane-1,3-diol
• IUPAC Traditional name: 2-[({2-[3-(azocan-1-yl)-2-hydroxypropoxy]-4-methoxyphenyl}methyl)amino]propane-1,3-diol
• Synonyms: 2-({2-[3-(1-azocanyl)-2-hydroxypropoxy]-4-methoxybenzyl}amino)-1,3-propanediol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.994422
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -4.765998
• LogD (pH = 7.4): -1.7046912
• Log P: 1.0236282
• Molar Refractivity: 109.8128 cm^3
• Polarizability: 43.489746 Å^3
• Polar Surface Area: 94.42 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 4
• Log P: 2.37
• LOG S: -0.54
• Polar Surface Area: 94.42 Å^2
• Rotatable Bonds: 10