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

• ChemBase ID: 346188
• Molecular Formular: C22H34N4O3
• Molecular Mass: 402.53036
• Monoisotopic Mass: 402.26309097
• SMILES: n1c([nH]cc1)CN(Cc1cc(c(OCC(CN2CCCCCC2)O)cc1)OC)C
• Canonical SMILES: COc1cc(ccc1OCC(CN1CCCCCC1)O)CN(Cc1ncc[nH]1)C
• InChI: InChI=1S/C22H34N4O3/c1-25(16-22-23-9-10-24-22)14-18-7-8-20(21(13-18)28-2)29-17-19(27)15-26-11-5-3-4-6-12-26/h7-10,13,19,27H,3-6,11-12,14-17H2,1-2H3,(H,23,24)
• InChIKey: JBGUDPGALQCQDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.6038475
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.3475723
• LogD (pH = 7.4): 0.1099732
• Log P: 1.961714
• Molar Refractivity: 115.1461 cm^3
• Polarizability: 44.96876 Å^3
• Polar Surface Area: 73.85 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.96
• LOG S: -3.65
• Polar Surface Area: 73.85 Å^2
• Rotatable Bonds: 10