2-(2H-1,3-benzodioxol-5-yl)-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)acetamide

• ChemBase ID: 788090
• Molecular Formular: C16H15N3O3S
• Molecular Mass: 329.3736
• Monoisotopic Mass: 329.08341236
• SMILES: c12n(cc(n1)CNC(=O)Cc1cc3c(OCO3)cc1)cc(s2)C
• Canonical SMILES: O=C(Cc1ccc2c(c1)OCO2)NCc1cn2c(n1)sc(c2)C
• InChI: InChI=1S/C16H15N3O3S/c1-10-7-19-8-12(18-16(19)23-10)6-17-15(20)5-11-2-3-13-14(4-11)22-9-21-13/h2-4,7-8H,5-6,9H2,1H3,(H,17,20)
• InChIKey: ARRUMJAJHAVNDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)acetamide
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)acetamide
• Synonyms: 2-(1,3-benzodioxol-5-yl)-N-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.514824
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.89962
• LogD (pH = 7.4): 1.9224719
• Log P: 1.9227718
• Molar Refractivity: 96.4525 cm^3
• Polarizability: 32.57569 Å^3
• Polar Surface Area: 64.86 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: 2.75
• LOG S: -3.95
• Polar Surface Area: 64.86 Å^2
• Rotatable Bonds: 4