1-[4-({[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)amino}methyl)-2-methoxyphenoxy]-3-(thiomorpholin-4-yl)propan-2-ol

• ChemBase ID: 330604
• Molecular Formular: C22H34N4O3S
• Molecular Mass: 434.59536
• Monoisotopic Mass: 434.23516197
• SMILES: c1(n(ccn1)CC)CN(Cc1cc(c(OCC(CN2CCSCC2)O)cc1)OC)C
• Canonical SMILES: COc1cc(ccc1OCC(CN1CCSCC1)O)CN(Cc1nccn1CC)C
• InChI: InChI=1S/C22H34N4O3S/c1-4-26-8-7-23-22(26)16-24(2)14-18-5-6-20(21(13-18)28-3)29-17-19(27)15-25-9-11-30-12-10-25/h5-8,13,19,27H,4,9-12,14-17H2,1-3H3
• InChIKey: GVGMLAUZBDKXOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-({[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)amino}methyl)-2-methoxyphenoxy]-3-(thiomorpholin-4-yl)propan-2-ol
• IUPAC Traditional name: 1-[4-({[(1-ethylimidazol-2-yl)methyl](methyl)amino}methyl)-2-methoxyphenoxy]-3-(thiomorpholin-4-yl)propan-2-ol
• Synonyms: 1-(4-{[[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)amino]methyl}-2-methoxyphenoxy)-3-(4-thiomorpholinyl)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078799
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.6384226
• LogD (pH = 7.4): 1.048974
• Log P: 1.6084219
• Molar Refractivity: 123.4085 cm^3
• Polarizability: 47.95072 Å^3
• Polar Surface Area: 62.99 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.77
• LOG S: -2.68
• Polar Surface Area: 62.99 Å^2
• Rotatable Bonds: 9