3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}propan-1-one

• ChemBase ID: 623958
• Molecular Formular: C17H19N3O3S
• Molecular Mass: 345.41606
• Monoisotopic Mass: 345.11471248
• SMILES: c12c([nH]cn1)CCN(C(=O)CCSc1cc3c(OCCO3)cc1)C2
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]2)CCSc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C17H19N3O3S/c21-17(20-5-3-13-14(10-20)19-11-18-13)4-8-24-12-1-2-15-16(9-12)23-7-6-22-15/h1-2,9,11H,3-8,10H2,(H,18,19)
• InChIKey: LENPPTQSAJKFON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}propan-1-one
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}propan-1-one
• Synonyms: 5-[3-(2,3-dihydro-1,4-benzodioxin-6-ylthio)propanoyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.444838
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.25357857
• LogD (pH = 7.4): 0.7682147
• Log P: 0.78488624
• Molar Refractivity: 92.5658 cm^3
• Polarizability: 35.637325 Å^3
• Polar Surface Area: 67.45 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: 1.93
• LOG S: -3.37
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 4