2-({[2-(furan-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(thiophen-2-ylmethyl)amino)ethan-1-ol

• ChemBase ID: 529238
• Molecular Formular: C16H18N2O3S
• Molecular Mass: 318.39072
• Monoisotopic Mass: 318.10381345
• SMILES: c1(nc(c(o1)C)CN(Cc1sccc1)CCO)c1cocc1
• Canonical SMILES: OCCN(Cc1nc(oc1C)c1ccoc1)Cc1cccs1
• InChI: InChI=1S/C16H18N2O3S/c1-12-15(17-16(21-12)13-4-7-20-11-13)10-18(5-6-19)9-14-3-2-8-22-14/h2-4,7-8,11,19H,5-6,9-10H2,1H3
• InChIKey: FXTHXTVGOVFCIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[2-(furan-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(thiophen-2-ylmethyl)amino)ethan-1-ol
• IUPAC Traditional name: 2-({[2-(furan-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(thiophen-2-ylmethyl)amino)ethanol
• Synonyms: 2-[{[2-(3-furyl)-5-methyl-1,3-oxazol-4-yl]methyl}(2-thienylmethyl)amino]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.591819
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6100548
• LogD (pH = 7.4): 2.0612183
• Log P: 2.2498355
• Molar Refractivity: 95.3474 cm^3
• Polarizability: 32.995777 Å^3
• Polar Surface Area: 62.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.22
• LOG S: -1.6
• Polar Surface Area: 62.64 Å^2
• Rotatable Bonds: 7