1-(azocan-1-yl)-3-[4-({[2-(1H-imidazol-1-yl)ethyl](methyl)amino}methyl)-2-methoxyphenoxy]propan-2-ol

• ChemBase ID: 669722
• Molecular Formular: C24H38N4O3
• Molecular Mass: 430.58352
• Monoisotopic Mass: 430.2943911
• SMILES: n1cn(cc1)CCN(Cc1cc(c(OCC(CN2CCCCCCC2)O)cc1)OC)C
• Canonical SMILES: COc1cc(ccc1OCC(CN1CCCCCCC1)O)CN(CCn1cncc1)C
• InChI: InChI=1S/C24H38N4O3/c1-26(14-15-28-13-10-25-20-28)17-21-8-9-23(24(16-21)30-2)31-19-22(29)18-27-11-6-4-3-5-7-12-27/h8-10,13,16,20,22,29H,3-7,11-12,14-15,17-19H2,1-2H3
• InChIKey: QVYNFEIJVVEGPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azocan-1-yl)-3-[4-({[2-(1H-imidazol-1-yl)ethyl](methyl)amino}methyl)-2-methoxyphenoxy]propan-2-ol
• IUPAC Traditional name: 1-(azocan-1-yl)-3-[4-({[2-(imidazol-1-yl)ethyl](methyl)amino}methyl)-2-methoxyphenoxy]propan-2-ol
• Synonyms: 1-(1-azocanyl)-3-(4-{[[2-(1H-imidazol-1-yl)ethyl](methyl)amino]methyl}-2-methoxyphenoxy)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079112
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.6698356
• LogD (pH = 7.4): -0.38007674
• Log P: 2.63404
• Molar Refractivity: 124.7932 cm^3
• Polarizability: 48.573433 Å^3
• Polar Surface Area: 62.99 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: 3.23
• LOG S: -2.34
• Polar Surface Area: 62.99 Å^2
• Rotatable Bonds: 10