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

• ChemBase ID: 775230
• Molecular Formular: C22H37N3O4
• Molecular Mass: 407.54688
• Monoisotopic Mass: 407.27840668
• SMILES: c1(OCC(CN2CCCCCCC2)O)c(ccc(c1)CNCCNC(=O)C)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCCCC1)O)CNCCNC(=O)C
• InChI: InChI=1S/C22H37N3O4/c1-18(26)24-11-10-23-15-19-8-9-21(28-2)22(14-19)29-17-20(27)16-25-12-6-4-3-5-7-13-25/h8-9,14,20,23,27H,3-7,10-13,15-17H2,1-2H3,(H,24,26)
• InChIKey: GPDWLJTYVBFMGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.051926
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -4.9187107
• LogD (pH = 7.4): -1.9550763
• Log P: 1.3659279
• Molar Refractivity: 114.9516 cm^3
• Polarizability: 45.296734 Å^3
• Polar Surface Area: 83.06 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 2.13
• LOG S: -1.5
• Polar Surface Area: 83.06 Å^2
• Rotatable Bonds: 10