N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-5-methoxy-1-methyl-1H-indole-2-carboxamide

• ChemBase ID: 866036
• Molecular Formular: C18H18N4O2S
• Molecular Mass: 354.42612
• Monoisotopic Mass: 354.11504684
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)NCCc1nc2n(c1)ccs2
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)NCCc1cn2c(n1)scc2
• InChI: InChI=1S/C18H18N4O2S/c1-21-15-4-3-14(24-2)9-12(15)10-16(21)17(23)19-6-5-13-11-22-7-8-25-18(22)20-13/h3-4,7-11H,5-6H2,1-2H3,(H,19,23)
• InChIKey: BKKPZVFDXSNXJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-5-methoxy-1-methyl-1H-indole-2-carboxamide
• IUPAC Traditional name: N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-5-methoxy-1-methylindole-2-carboxamide
• Synonyms: N-(2-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-5-methoxy-1-methyl-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.985824
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.975845
• LogD (pH = 7.4): 1.9950423
• Log P: 1.9952928
• Molar Refractivity: 108.6012 cm^3
• Polarizability: 37.566463 Å^3
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.81
• LOG S: -5.29
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 5