2-(dimethyl-1,2-oxazol-4-yl)-N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}acetamide

• ChemBase ID: 405034
• Molecular Formular: C16H17N3O2S2
• Molecular Mass: 347.45508
• Monoisotopic Mass: 347.0762188
• SMILES: c1(CC(=O)N(Cc2nc(sc2)c2sccc2)C)c(onc1C)C
• Canonical SMILES: CN(C(=O)Cc1c(C)noc1C)Cc1csc(n1)c1cccs1
• InChI: InChI=1S/C16H17N3O2S2/c1-10-13(11(2)21-18-10)7-15(20)19(3)8-12-9-23-16(17-12)14-5-4-6-22-14/h4-6,9H,7-8H2,1-3H3
• InChIKey: WCGVTOJONJEJPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethyl-1,2-oxazol-4-yl)-N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• IUPAC Traditional name: 2-(dimethyl-1,2-oxazol-4-yl)-N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• Synonyms: 2-(3,5-dimethyl-4-isoxazolyl)-N-methyl-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.213463
• LogD (pH = 7.4): 2.2135355
• Log P: 2.2135365
• Molar Refractivity: 101.4547 cm^3
• Polarizability: 34.777546 Å^3
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.18
• LOG S: -3.6
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 5