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

• ChemBase ID: 487770
• Molecular Formular: C18H17N3O3
• Molecular Mass: 323.34588
• Monoisotopic Mass: 323.12699142
• SMILES: n12c(nc(c1)CCC(=O)NCc1cc3c(OCO3)cc1)cccc2
• Canonical SMILES: O=C(CCc1nc2n(c1)cccc2)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H17N3O3/c22-18(7-5-14-11-21-8-2-1-3-17(21)20-14)19-10-13-4-6-15-16(9-13)24-12-23-15/h1-4,6,8-9,11H,5,7,10,12H2,(H,19,22)
• InChIKey: KMTNVVPCTVYBCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.010996
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.74084365
• LogD (pH = 7.4): 1.4528503
• Log P: 1.4802223
• Molar Refractivity: 88.5196 cm^3
• Polarizability: 33.92202 Å^3
• Polar Surface Area: 64.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.86
• LOG S: -3.15
• Polar Surface Area: 64.86 Å^2
• Rotatable Bonds: 5