3-{3-[2-(6-methoxy-2H-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]propyl}pyridine

• ChemBase ID: 556036
• Molecular Formular: C19H19N3O3
• Molecular Mass: 337.37246
• Monoisotopic Mass: 337.14264148
• SMILES: c1(c2n(ccn2)CCCc2cnccc2)c(cc2c(c1)OCO2)OC
• Canonical SMILES: COc1cc2OCOc2cc1c1nccn1CCCc1cccnc1
• InChI: InChI=1S/C19H19N3O3/c1-23-16-11-18-17(24-13-25-18)10-15(16)19-21-7-9-22(19)8-3-5-14-4-2-6-20-12-14/h2,4,6-7,9-12H,3,5,8,13H2,1H3
• InChIKey: IEEXAYSJIGSCNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[2-(6-methoxy-2H-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]propyl}pyridine
• IUPAC Traditional name: 3-{3-[2-(6-methoxy-2H-1,3-benzodioxol-5-yl)imidazol-1-yl]propyl}pyridine
• Synonyms: 3-{3-[2-(6-methoxy-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]propyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.09295
• LogD (pH = 7.4): 2.7922728
• Log P: 2.8088148
• Molar Refractivity: 103.0529 cm^3
• Polarizability: 36.452965 Å^3
• Polar Surface Area: 58.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.77
• LOG S: -1.87
• Polar Surface Area: 58.4 Å^2
• Rotatable Bonds: 6