3,6-dimethyl-N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-1-benzofuran-2-carboxamide

• ChemBase ID: 836879
• Molecular Formular: C18H18N4O2S
• Molecular Mass: 354.42612
• Monoisotopic Mass: 354.11504684
• SMILES: c12n(nc(s1)C)cc(n2)CCNC(=O)c1oc2c(c1C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)NCCc1nc2n(c1)nc(s2)C
• InChI: InChI=1S/C18H18N4O2S/c1-10-4-5-14-11(2)16(24-15(14)8-10)17(23)19-7-6-13-9-22-18(20-13)25-12(3)21-22/h4-5,8-9H,6-7H2,1-3H3,(H,19,23)
• InChIKey: SFLAOAOCPHNSJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.085497
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1256497
• LogD (pH = 7.4): 3.1289608
• Log P: 3.1290033
• Molar Refractivity: 117.6157 cm^3
• Polarizability: 36.887737 Å^3
• Polar Surface Area: 72.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.05
• LOG S: -5.5
• Polar Surface Area: 72.43 Å^2
• Rotatable Bonds: 4