ethyl 2-[methyl({[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl})amino]-1,3-oxazole-4-carboxylate

• ChemBase ID: 613967
• Molecular Formular: C15H15N3O3S2
• Molecular Mass: 349.4279
• Monoisotopic Mass: 349.05548336
• SMILES: n1c(coc1N(Cc1nc(sc1)c1sccc1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1coc(n1)N(Cc1csc(n1)c1cccs1)C
• InChI: InChI=1S/C15H15N3O3S2/c1-3-20-14(19)11-8-21-15(17-11)18(2)7-10-9-23-13(16-10)12-5-4-6-22-12/h4-6,8-9H,3,7H2,1-2H3
• InChIKey: BKWSJJUPRBJDRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[methyl({[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl})amino]-1,3-oxazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-[methyl({[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl})amino]-1,3-oxazole-4-carboxylate
• Synonyms: ethyl 2-(methyl{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}amino)-1,3-oxazole-4-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7201962
• LogD (pH = 7.4): 3.720222
• Log P: 3.5202224
• Molar Refractivity: 98.3615 cm^3
• Polarizability: 33.816498 Å^3
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.86
• LOG S: -4.19
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 7