2,2-dimethyl-3-[methyl({[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl})amino]propan-1-ol

• ChemBase ID: 679650
• Molecular Formular: C16H24N2O2S
• Molecular Mass: 308.43896
• Monoisotopic Mass: 308.15584902
• SMILES: c1(nc(c(o1)C)CN(CC(CO)(C)C)C)c1c(ccs1)C
• Canonical SMILES: OCC(CN(Cc1nc(oc1C)c1sccc1C)C)(C)C
• InChI: InChI=1S/C16H24N2O2S/c1-11-6-7-21-14(11)15-17-13(12(2)20-15)8-18(5)9-16(3,4)10-19/h6-7,19H,8-10H2,1-5H3
• InChIKey: HJNXLQFWISXQFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-3-[methyl({[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl})amino]propan-1-ol
• IUPAC Traditional name: 2,2-dimethyl-3-[methyl({[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl})amino]propan-1-ol
• Synonyms: 2,2-dimethyl-3-(methyl{[5-methyl-2-(3-methyl-2-thienyl)-1,3-oxazol-4-yl]methyl}amino)propan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.08829
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.62545854
• LogD (pH = 7.4): 2.3270748
• Log P: 2.7944398
• Molar Refractivity: 96.8873 cm^3
• Polarizability: 33.81172 Å^3
• Polar Surface Area: 49.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.79
• LOG S: -2.82
• Polar Surface Area: 49.5 Å^2
• Rotatable Bonds: 6