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

• ChemBase ID: 332987
• Molecular Formular: C21H36ClN3O2
• Molecular Mass: 397.98244
• Monoisotopic Mass: 397.24960509
• SMILES: c1(c(OCC(CN2CCCCCC2)O)ccc(c1)Cl)CNCCCN(C)C
• Canonical SMILES: OC(CN1CCCCCC1)COc1ccc(cc1CNCCCN(C)C)Cl
• InChI: InChI=1S/C21H36ClN3O2/c1-24(2)11-7-10-23-15-18-14-19(22)8-9-21(18)27-17-20(26)16-25-12-5-3-4-6-13-25/h8-9,14,20,23,26H,3-7,10-13,15-17H2,1-2H3
• InChIKey: LLHQEFNWAHXMIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079226
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -5.547521
• LogD (pH = 7.4): -1.6291881
• Log P: 2.7398167
• Molar Refractivity: 114.1831 cm^3
• Polarizability: 44.950844 Å^3
• Polar Surface Area: 47.97 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.98
• LOG S: -2.06
• Polar Surface Area: 47.97 Å^2
• Rotatable Bonds: 10