2,3,5,6-tetramethyl-N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)benzamide

• ChemBase ID: 776660
• Molecular Formular: C18H22N4OS
• Molecular Mass: 342.45848
• Monoisotopic Mass: 342.15143234
• SMILES: c12n(nc(s1)C)cc(n2)CCNC(=O)c1c(c(cc(c1C)C)C)C
• Canonical SMILES: Cc1sc2n(n1)cc(n2)CCNC(=O)c1c(C)c(C)cc(c1C)C
• InChI: InChI=1S/C18H22N4OS/c1-10-8-11(2)13(4)16(12(10)3)17(23)19-7-6-15-9-22-18(20-15)24-14(5)21-22/h8-9H,6-7H2,1-5H3,(H,19,23)
• InChIKey: KQKCDIAPINZOQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,5,6-tetramethyl-N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)benzamide
• IUPAC Traditional name: 2,3,5,6-tetramethyl-N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)benzamide
• Synonyms: 2,3,5,6-tetramethyl-N-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.770096
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0733643
• LogD (pH = 7.4): 4.076679
• Log P: 4.0767217
• Molar Refractivity: 118.9795 cm^3
• Polarizability: 36.034462 Å^3
• Polar Surface Area: 59.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.31
• LOG S: -4.52
• Polar Surface Area: 59.29 Å^2
• Rotatable Bonds: 4