1-(azepan-1-yl)-3-(3-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}phenoxy)propan-2-ol

• ChemBase ID: 440948
• Molecular Formular: C21H32N4O2
• Molecular Mass: 372.50438
• Monoisotopic Mass: 372.25252628
• SMILES: n1c([nH]cc1)CN(Cc1cc(OCC(CN2CCCCCC2)O)ccc1)C
• Canonical SMILES: OC(CN1CCCCCC1)COc1cccc(c1)CN(Cc1ncc[nH]1)C
• InChI: InChI=1S/C21H32N4O2/c1-24(16-21-22-9-10-23-21)14-18-7-6-8-20(13-18)27-17-19(26)15-25-11-4-2-3-5-12-25/h6-10,13,19,26H,2-5,11-12,14-17H2,1H3,(H,22,23)
• InChIKey: PRKSPRLSJZQBKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azepan-1-yl)-3-(3-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}phenoxy)propan-2-ol
• IUPAC Traditional name: 1-(azepan-1-yl)-3-(3-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}phenoxy)propan-2-ol
• Synonyms: 1-azepan-1-yl-3-(3-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}phenoxy)propan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.603895
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.290637
• LogD (pH = 7.4): 0.16274247
• Log P: 2.1193852
• Molar Refractivity: 108.6829 cm^3
• Polarizability: 42.452656 Å^3
• Polar Surface Area: 64.62 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.14
• LOG S: -3.59
• Polar Surface Area: 64.62 Å^2
• Rotatable Bonds: 9