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

• ChemBase ID: 839773
• Molecular Formular: C22H36N2O5
• Molecular Mass: 408.53164
• Monoisotopic Mass: 408.26242226
• SMILES: N1(CC(COc2c(cc(CN(CC(=O)OC)C)cc2)OC)O)CCCCCCC1
• Canonical SMILES: COC(=O)CN(Cc1ccc(c(c1)OC)OCC(CN1CCCCCCC1)O)C
• InChI: InChI=1S/C22H36N2O5/c1-23(16-22(26)28-3)14-18-9-10-20(21(13-18)27-2)29-17-19(25)15-24-11-7-5-4-6-8-12-24/h9-10,13,19,25H,4-8,11-12,14-17H2,1-3H3
• InChIKey: ZSZXEEGAIDBGRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[({4-[3-(azocan-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl}methyl)(methyl)amino]acetate
• IUPAC Traditional name: methyl 2-[({4-[3-(azocan-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl}methyl)(methyl)amino]acetate
• Synonyms: methyl N-{4-[3-(1-azocanyl)-2-hydroxypropoxy]-3-methoxybenzyl}-N-methylglycinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079112
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.6632724
• LogD (pH = 7.4): 0.34186113
• Log P: 2.3509905
• Molar Refractivity: 113.7064 cm^3
• Polarizability: 44.85691 Å^3
• Polar Surface Area: 71.47 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.29
• LOG S: -1.9
• Polar Surface Area: 71.47 Å^2
• Rotatable Bonds: 9