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

• ChemBase ID: 691227
• Molecular Formular: C19H32N2O2S
• Molecular Mass: 352.53458
• Monoisotopic Mass: 352.21844927
• SMILES: N1(CC(COc2cc(CNCCSC)ccc2)O)CCCCCC1
• Canonical SMILES: CSCCNCc1cccc(c1)OCC(CN1CCCCCC1)O
• InChI: InChI=1S/C19H32N2O2S/c1-24-12-9-20-14-17-7-6-8-19(13-17)23-16-18(22)15-21-10-4-2-3-5-11-21/h6-8,13,18,20,22H,2-5,9-12,14-16H2,1H3
• InChIKey: RCNQFUHJOVSKJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079246
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.5857854
• LogD (pH = 7.4): -0.83655655
• Log P: 2.849537
• Molar Refractivity: 103.6197 cm^3
• Polarizability: 40.95451 Å^3
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.26
• LOG S: -2.79
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 9