2-(1-{[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)-1,3-benzoxazole

• ChemBase ID: 717470
• Molecular Formular: C25H27N3O4
• Molecular Mass: 433.49958
• Monoisotopic Mass: 433.20015636
• SMILES: c1(nc(c(o1)C)CN1CC(c2nc3c(o2)cccc3)CCC1)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)c1oc(c(n1)CN1CCCC(C1)c1nc2c(o1)cccc2)C
• InChI: InChI=1S/C25H27N3O4/c1-16-21(27-25(31-16)19-11-10-18(29-2)13-23(19)30-3)15-28-12-6-7-17(14-28)24-26-20-8-4-5-9-22(20)32-24/h4-5,8-11,13,17H,6-7,12,14-15H2,1-3H3
• InChIKey: OTENVPSCZFZHSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)-1,3-benzoxazole
• IUPAC Traditional name: 2-(1-{[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)-1,3-benzoxazole
• Synonyms: 2-(1-{[2-(2,4-dimethoxyphenyl)-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): 1.0947206
• LogD (pH = 7.4): 2.8688223
• Log P: 3.7422888
• Molar Refractivity: 130.7136 cm^3
• Polarizability: 48.243114 Å^3
• Polar Surface Area: 73.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.29
• LOG S: -4.28
• Polar Surface Area: 73.76 Å^2
• Rotatable Bonds: 4