3-(2H-1,3-benzodioxol-5-yl)-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-3-phenylpropanamide

• ChemBase ID: 791164
• Molecular Formular: C24H21N3O3
• Molecular Mass: 399.44184
• Monoisotopic Mass: 399.15829155
• SMILES: n12c(ncc1CNC(=O)CC(c1cc3c(OCO3)cc1)c1ccccc1)cccc2
• Canonical SMILES: O=C(CC(c1ccc2c(c1)OCO2)c1ccccc1)NCc1cnc2n1cccc2
• InChI: InChI=1S/C24H21N3O3/c28-24(26-15-19-14-25-23-8-4-5-11-27(19)23)13-20(17-6-2-1-3-7-17)18-9-10-21-22(12-18)30-16-29-21/h1-12,14,20H,13,15-16H2,(H,26,28)
• InChIKey: WIZQMCXSYKXMSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-3-phenylpropanamide
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-3-phenylpropanamide
• Synonyms: 3-(1,3-benzodioxol-5-yl)-N-(imidazo[1,2-a]pyridin-3-ylmethyl)-3-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.094278
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3069863
• LogD (pH = 7.4): 2.921385
• Log P: 2.9471307
• Molar Refractivity: 113.4645 cm^3
• Polarizability: 43.504185 Å^3
• Polar Surface Area: 64.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.11
• LOG S: -5.08
• Polar Surface Area: 64.86 Å^2
• Rotatable Bonds: 6