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

• ChemBase ID: 761502
• Molecular Formular: C20H34N2O2S
• Molecular Mass: 366.56116
• Monoisotopic Mass: 366.23409934
• SMILES: N(CC(COc1cc(CNCCSC)ccc1)O)(C1CCCCC1)C
• Canonical SMILES: CSCCNCc1cccc(c1)OCC(CN(C1CCCCC1)C)O
• InChI: InChI=1S/C20H34N2O2S/c1-22(18-8-4-3-5-9-18)15-19(23)16-24-20-10-6-7-17(13-20)14-21-11-12-25-2/h6-7,10,13,18-19,21,23H,3-5,8-9,11-12,14-16H2,1-2H3
• InChIKey: DHNFTGIDTFNUEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079615
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.1953545
• LogD (pH = 7.4): -0.79015774
• Log P: 3.3538725
• Molar Refractivity: 107.8909 cm^3
• Polarizability: 42.79888 Å^3
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.53
• LOG S: -3.08
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 10