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

• ChemBase ID: 335392
• Molecular Formular: C22H31ClN4O2
• Molecular Mass: 418.96014
• Monoisotopic Mass: 418.21355393
• SMILES: c1(c(OCC(CN2CCCCCC2)O)ccc(c1)Cl)CNCCc1nccnc1
• Canonical SMILES: OC(CN1CCCCCC1)COc1ccc(cc1CNCCc1cnccn1)Cl
• InChI: InChI=1S/C22H31ClN4O2/c23-19-5-6-22(29-17-21(28)16-27-11-3-1-2-4-12-27)18(13-19)14-24-8-7-20-15-25-9-10-26-20/h5-6,9-10,13,15,21,24,28H,1-4,7-8,11-12,14,16-17H2
• InChIKey: CIKFELNAKLKQAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079205
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.9498172
• LogD (pH = 7.4): -0.8749381
• Log P: 2.2688253
• Molar Refractivity: 115.7746 cm^3
• Polarizability: 45.626118 Å^3
• Polar Surface Area: 70.51 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: -3.32
• Polar Surface Area: 70.51 Å^2
• Rotatable Bonds: 10