1-(azepan-1-yl)-3-[4-chloro-2-({[2-(1H-imidazol-4-yl)ethyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase ID: 357732
• Molecular Formular: C21H31ClN4O2
• Molecular Mass: 406.94944
• Monoisotopic Mass: 406.21355393
• SMILES: n1c(c[nH]c1)CCNCc1c(OCC(CN2CCCCCC2)O)ccc(c1)Cl
• Canonical SMILES: OC(CN1CCCCCC1)COc1ccc(cc1CNCCc1c[nH]cn1)Cl
• InChI: InChI=1S/C21H31ClN4O2/c22-18-5-6-21(17(11-18)12-23-8-7-19-13-24-16-25-19)28-15-20(27)14-26-9-3-1-2-4-10-26/h5-6,11,13,16,20,23,27H,1-4,7-10,12,14-15H2,(H,24,25)
• InChIKey: ZBCDRDAIZYLPLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azepan-1-yl)-3-[4-chloro-2-({[2-(1H-imidazol-4-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC Traditional name: 1-(azepan-1-yl)-3-[4-chloro-2-({[2-(1H-imidazol-4-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• Synonyms: 1-(1-azepanyl)-3-[4-chloro-2-({[2-(1H-imidazol-4-yl)ethyl]amino}methyl)phenoxy]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.92628
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.263721
• LogD (pH = 7.4): -0.7601501
• Log P: 2.5857003
• Molar Refractivity: 113.0432 cm^3
• Polarizability: 44.23493 Å^3
• Polar Surface Area: 73.41 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 3.01
• LOG S: -3.09
• Polar Surface Area: 73.41 Å^2
• Rotatable Bonds: 10