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

• ChemBase ID: 444183
• Molecular Formular: C16H18ClN3O2
• Molecular Mass: 319.78602
• Monoisotopic Mass: 319.10875451
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)C(Oc1cc(Cl)ccc1)C
• Canonical SMILES: O=C(C(Oc1cccc(c1)Cl)C)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C16H18ClN3O2/c1-11(22-13-6-4-5-12(17)9-13)16(21)19-15-10-18-14-7-2-3-8-20(14)15/h4-6,9-11H,2-3,7-8H2,1H3,(H,19,21)
• InChIKey: MFGXLNOABNKXJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 2.2230968
• LogD (pH = 7.4): 2.8610075
• Log P: 2.889802
• Molar Refractivity: 85.2236 cm^3
• Polarizability: 32.514965 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.841803
• H Acceptors: 3
• H Donor: 1

供应商提供(Chembridge)

• Log P: 3.09
• LOG S: -4.17
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1