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

• ChemBase ID: 831586
• Molecular Formular: C25H27N3O4
• Molecular Mass: 433.49958
• Monoisotopic Mass: 433.20015636
• SMILES: c1(nc(c(o1)C)CN1CC(c2nc3c(o2)cccc3)CCC1)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1c1oc(c(n1)CN1CCCC(C1)c1nc2c(o1)cccc2)C
• InChI: InChI=1S/C25H27N3O4/c1-16-20(27-25(31-16)18-9-6-12-22(29-2)23(18)30-3)15-28-13-7-8-17(14-28)24-26-19-10-4-5-11-21(19)32-24/h4-6,9-12,17H,7-8,13-15H2,1-3H3
• InChIKey: KBELUSAKLZVQFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)-1,3-benzoxazole
• IUPAC Traditional name: 2-(1-{[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)-1,3-benzoxazole
• Synonyms: 2-(1-{[2-(2,3-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): 1.0915271
• LogD (pH = 7.4): 2.8656025
• Log P: 3.7422888
• Molar Refractivity: 130.7136 cm^3
• Polarizability: 48.24769 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: 2.94
• LOG S: -4.26
• Polar Surface Area: 73.76 Å^2
• Rotatable Bonds: 4