2-(1-{[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)-1,3-benzoxazole

• ChemBase ID: 863738
• Molecular Formular: C22H20N4O4
• Molecular Mass: 404.4186
• Monoisotopic Mass: 404.14845514
• SMILES: n1c(noc1CN1CCC(c2nc3c(o2)cccc3)CC1)c1cc2c(OCO2)cc1
• Canonical SMILES: C1Oc2c(O1)cc(cc2)c1noc(n1)CN1CCC(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C22H20N4O4/c1-2-4-17-16(3-1)23-22(29-17)14-7-9-26(10-8-14)12-20-24-21(25-30-20)15-5-6-18-19(11-15)28-13-27-18/h1-6,11,14H,7-10,12-13H2
• InChIKey: GEIALKJWQQWXOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)-1,3-benzoxazole
• IUPAC Traditional name: 2-(1-{[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)-1,3-benzoxazole
• Synonyms: 2-(1-{[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}-4-piperidinyl)-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.0613446
• LogD (pH = 7.4): 3.5977423
• Log P: 3.8430414
• Molar Refractivity: 118.6238 cm^3
• Polarizability: 43.03676 Å^3
• Polar Surface Area: 86.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 2.73
• LOG S: -3.13
• Polar Surface Area: 86.65 Å^2
• Rotatable Bonds: 4