4-(hydroxymethyl)-1-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}azepan-4-ol

• ChemBase ID: 357940
• Molecular Formular: C18H24N2O2S
• Molecular Mass: 332.46036
• Monoisotopic Mass: 332.15584902
• SMILES: c1(ncc(s1)CN1CCC(O)(CO)CCC1)c1c(C)cccc1
• Canonical SMILES: OCC1(O)CCCN(CC1)Cc1cnc(s1)c1ccccc1C
• InChI: InChI=1S/C18H24N2O2S/c1-14-5-2-3-6-16(14)17-19-11-15(23-17)12-20-9-4-7-18(22,13-21)8-10-20/h2-3,5-6,11,21-22H,4,7-10,12-13H2,1H3
• InChIKey: CUZLVTQBTJSJMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydroxymethyl)-1-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}azepan-4-ol
• IUPAC Traditional name: 4-(hydroxymethyl)-1-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}azepan-4-ol
• Synonyms: 4-(hydroxymethyl)-1-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}azepan-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8364315
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5509475
• LogD (pH = 7.4): 1.2025751
• Log P: 2.3131554
• Molar Refractivity: 104.2868 cm^3
• Polarizability: 36.908623 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.08
• LOG S: -2.39
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 4