2-(5-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]methyl}-1,2-oxazol-3-yl)pyridine

• ChemBase ID: 500249
• Molecular Formular: C20H16N4O4
• Molecular Mass: 376.36544
• Monoisotopic Mass: 376.11715501
• SMILES: c1(n(Cc2cc(no2)c2ncccc2)ccn1)c1cc2c(c(c1)OC)OCO2
• Canonical SMILES: COc1cc(cc2c1OCO2)c1nccn1Cc1onc(c1)c1ccccn1
• InChI: InChI=1S/C20H16N4O4/c1-25-17-8-13(9-18-19(17)27-12-26-18)20-22-6-7-24(20)11-14-10-16(23-28-14)15-4-2-3-5-21-15/h2-10H,11-12H2,1H3
• InChIKey: IJCJFMIXZNGRNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]methyl}-1,2-oxazol-3-yl)pyridine
• IUPAC Traditional name: 2-(5-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)imidazol-1-yl]methyl}-1,2-oxazol-3-yl)pyridine
• Synonyms: 2-(5-{[2-(7-methoxy-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]methyl}isoxazol-3-yl)pyridine

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 2.76171
• Log P: 2.7790575
• Molar Refractivity: 109.4086 cm^3
• Polarizability: 39.792206 Å^3
• Polar Surface Area: 84.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.2348413

供应商提供(Chembridge)

• Log P: 1.22
• LOG S: -2.99
• Polar Surface Area: 84.43 Å^2
• Rotatable Bonds: 5
• H Acceptors: 7
• H Donor: 0