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

• ChemBase ID: 744824
• Molecular Formular: C20H33N3O4
• Molecular Mass: 379.49372
• Monoisotopic Mass: 379.24710655
• SMILES: c1(OCC(CN2CCCCCCC2)O)c(ccc(c1)CNCC(=O)N)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCCCC1)O)CNCC(=O)N
• InChI: InChI=1S/C20H33N3O4/c1-26-18-8-7-16(12-22-13-20(21)25)11-19(18)27-15-17(24)14-23-9-5-3-2-4-6-10-23/h7-8,11,17,22,24H,2-6,9-10,12-15H2,1H3,(H2,21,25)
• InChIKey: KIHZLZHRBWUJHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.058609
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -4.734868
• LogD (pH = 7.4): -1.6355369
• Log P: 1.0151058
• Molar Refractivity: 105.4648 cm^3
• Polarizability: 41.616943 Å^3
• Polar Surface Area: 97.05 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.6
• LOG S: -0.06
• Polar Surface Area: 97.05 Å^2
• Rotatable Bonds: 9