methyl 4-(5-{[methyl({[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl})amino]methyl}-1,2,4-oxadiazol-3-yl)benzoate

• ChemBase ID: 333121
• Molecular Formular: C20H18N4O3S2
• Molecular Mass: 426.51192
• Monoisotopic Mass: 426.08203246
• SMILES: n1c(noc1CN(Cc1nc(sc1)c1sccc1)C)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN(Cc1csc(n1)c1cccs1)C
• InChI: InChI=1S/C20H18N4O3S2/c1-24(10-15-12-29-19(21-15)16-4-3-9-28-16)11-17-22-18(23-27-17)13-5-7-14(8-6-13)20(25)26-2/h3-9,12H,10-11H2,1-2H3
• InChIKey: ISTSSNJQGFYUJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(5-{[methyl({[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl})amino]methyl}-1,2,4-oxadiazol-3-yl)benzoate
• IUPAC Traditional name: methyl 4-(5-{[methyl({[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl})amino]methyl}-1,2,4-oxadiazol-3-yl)benzoate
• Synonyms: methyl 4-{5-[(methyl{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}amino)methyl]-1,2,4-oxadiazol-3-yl}benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.1660194
• LogD (pH = 7.4): 4.4575806
• Log P: 4.4629126
• Molar Refractivity: 133.2705 cm^3
• Polarizability: 43.531853 Å^3
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.5
• LOG S: -4.12
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 7