{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[1-(thiophen-2-yl)ethyl]amine

• ChemBase ID: 350013
• Molecular Formular: C21H26N2O2S
• Molecular Mass: 370.50834
• Monoisotopic Mass: 370.17149908
• SMILES: c1(nc(c(o1)C)CN(C(c1sccc1)C)C)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)c1nc(c(o1)C)CN(C(c1cccs1)C)C
• InChI: InChI=1S/C21H26N2O2S/c1-13-14(2)19(24-6)10-9-17(13)21-22-18(16(4)25-21)12-23(5)15(3)20-8-7-11-26-20/h7-11,15H,12H2,1-6H3
• InChIKey: JWRSAEJCQYOLHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[1-(thiophen-2-yl)ethyl]amine
• IUPAC Traditional name: {[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[1-(thiophen-2-yl)ethyl]amine
• Synonyms: N-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-methyl-1-(2-thienyl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.025935
• LogD (pH = 7.4): 4.6903367
• Log P: 5.0854383
• Molar Refractivity: 117.5061 cm^3
• Polarizability: 41.525826 Å^3
• Polar Surface Area: 38.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.59
• LOG S: -4.25
• Polar Surface Area: 38.5 Å^2
• Rotatable Bonds: 5