5-[1-(2H-1,3-benzodioxol-5-ylmethyl)-1H-imidazol-2-yl]-2-ethoxypyridine

• ChemBase ID: 706342
• Molecular Formular: C18H17N3O3
• Molecular Mass: 323.34588
• Monoisotopic Mass: 323.12699142
• SMILES: c1(n(Cc2cc3c(OCO3)cc2)ccn1)c1cnc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cn1)c1nccn1Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H17N3O3/c1-2-22-17-6-4-14(10-20-17)18-19-7-8-21(18)11-13-3-5-15-16(9-13)24-12-23-15/h3-10H,2,11-12H2,1H3
• InChIKey: LNYDGFOYKADOPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(2H-1,3-benzodioxol-5-ylmethyl)-1H-imidazol-2-yl]-2-ethoxypyridine
• IUPAC Traditional name: 5-[1-(2H-1,3-benzodioxol-5-ylmethyl)imidazol-2-yl]-2-ethoxypyridine
• Synonyms: 5-[1-(1,3-benzodioxol-5-ylmethyl)-1H-imidazol-2-yl]-2-ethoxypyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.540679
• LogD (pH = 7.4): 3.0131853
• Log P: 3.0268505
• Molar Refractivity: 98.759 cm^3
• Polarizability: 34.691 Å^3
• Polar Surface Area: 58.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.44
• LOG S: -4.5
• Polar Surface Area: 58.4 Å^2
• Rotatable Bonds: 5