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

• ChemBase ID: 607352
• Molecular Formular: C24H22ClN3O4
• Molecular Mass: 451.90218
• Monoisotopic Mass: 451.12988388
• SMILES: c1(nc(c(o1)C)CN1CC(c2nc3c(o2)cccc3)CCC1)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: Cc1oc(nc1CN1CCCC(C1)c1nc2c(o1)cccc2)c1cc2OCOc2cc1Cl
• InChI: InChI=1S/C24H22ClN3O4/c1-14-19(27-24(31-14)16-9-21-22(10-17(16)25)30-13-29-21)12-28-8-4-5-15(11-28)23-26-18-6-2-3-7-20(18)32-23/h2-3,6-7,9-10,15H,4-5,8,11-13H2,1H3
• InChIKey: RVBDBMBHBHPLSW-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-3-yl)-1,3-benzoxazole
• IUPAC Traditional name: 2-(1-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)-1,3-benzoxazole
• Synonyms: 2-(1-{[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-piperidinyl)-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6462115
• LogD (pH = 7.4): 3.4203477
• Log P: 4.2849097
• Molar Refractivity: 128.3589 cm^3
• Polarizability: 47.555573 Å^3
• Polar Surface Area: 73.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.89
• LOG S: -4.38
• Polar Surface Area: 73.76 Å^2
• Rotatable Bonds: 4