N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-[(3-methoxyphenyl)sulfanyl]acetamide

• ChemBase ID: 842337
• Molecular Formular: C16H19N3O2S
• Molecular Mass: 317.40596
• Monoisotopic Mass: 317.11979786
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)CSc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)SCC(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C16H19N3O2S/c1-21-12-5-4-6-13(9-12)22-11-16(20)18-15-10-17-14-7-2-3-8-19(14)15/h4-6,9-10H,2-3,7-8,11H2,1H3,(H,18,20)
• InChIKey: OAQQHNJYFVYKKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-[(3-methoxyphenyl)sulfanyl]acetamide
• IUPAC Traditional name: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-[(3-methoxyphenyl)sulfanyl]acetamide
• Synonyms: 2-[(3-methoxyphenyl)thio]-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.505362
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3573143
• LogD (pH = 7.4): 2.003849
• Log P: 2.0338764
• Molar Refractivity: 88.8314 cm^3
• Polarizability: 33.6678 Å^3
• Polar Surface Area: 56.15 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: 2.45
• LOG S: -3.61
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 5