1-(azocan-1-yl)-3-[2-methoxy-5-({[2-(pyrazin-2-yl)ethyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase ID: 457447
• Molecular Formular: C24H36N4O3
• Molecular Mass: 428.56764
• Monoisotopic Mass: 428.27874103
• SMILES: c1(OCC(CN2CCCCCCC2)O)c(ccc(c1)CNCCc1nccnc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCCCC1)O)CNCCc1cnccn1
• InChI: InChI=1S/C24H36N4O3/c1-30-23-8-7-20(16-25-10-9-21-17-26-11-12-27-21)15-24(23)31-19-22(29)18-28-13-5-3-2-4-6-14-28/h7-8,11-12,15,17,22,25,29H,2-6,9-10,13-14,16,18-19H2,1H3
• InChIKey: TXNKDMJBQCFCHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azocan-1-yl)-3-[2-methoxy-5-({[2-(pyrazin-2-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC Traditional name: 1-(azocan-1-yl)-3-[2-methoxy-5-({[2-(pyrazin-2-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• Synonyms: 1-(1-azocanyl)-3-[2-methoxy-5-({[2-(2-pyrazinyl)ethyl]amino}methyl)phenoxy]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079114
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -4.512678
• LogD (pH = 7.4): -1.8186611
• Log P: 1.951678
• Molar Refractivity: 122.034 cm^3
• Polarizability: 48.128174 Å^3
• Polar Surface Area: 79.74 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.41
• LOG S: -2.77
• Polar Surface Area: 79.74 Å^2
• Rotatable Bonds: 10