2-(1-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)-1H-1,3-benzodiazole

• ChemBase ID: 316694
• Molecular Formular: C24H23ClN4O3
• Molecular Mass: 450.91742
• Monoisotopic Mass: 450.1458683
• SMILES: c1(nc(c(o1)C)CN1CCC(c2nc3c([nH]2)cccc3)CC1)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: Cc1oc(nc1CN1CCC(CC1)c1nc2c([nH]1)cccc2)c1cc2OCOc2cc1Cl
• InChI: InChI=1S/C24H23ClN4O3/c1-14-20(28-24(32-14)16-10-21-22(11-17(16)25)31-13-30-21)12-29-8-6-15(7-9-29)23-26-18-4-2-3-5-19(18)27-23/h2-5,10-11,15H,6-9,12-13H2,1H3,(H,26,27)
• InChIKey: DJDSGUIMOBXUJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(1-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)-1H-1,3-benzodiazole
• Synonyms: 2-(1-{[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-piperidinyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.385107
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1758667
• LogD (pH = 7.4): 3.33637
• Log P: 4.0686407
• Molar Refractivity: 130.7583 cm^3
• Polarizability: 48.366478 Å^3
• Polar Surface Area: 76.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.89
• LOG S: -5.33
• Polar Surface Area: 76.41 Å^2
• Rotatable Bonds: 4