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

• ChemBase ID: 581861
• Molecular Formular: C25H27N3O3
• Molecular Mass: 417.50018
• Monoisotopic Mass: 417.20524174
• SMILES: n1c(c(oc1c1ccc(cc1)OCC)C)CN1CC(c2nc3c(o2)cccc3)CCC1
• Canonical SMILES: CCOc1ccc(cc1)c1oc(c(n1)CN1CCCC(C1)c1nc2c(o1)cccc2)C
• InChI: InChI=1S/C25H27N3O3/c1-3-29-20-12-10-18(11-13-20)24-27-22(17(2)30-24)16-28-14-6-7-19(15-28)25-26-21-8-4-5-9-23(21)31-25/h4-5,8-13,19H,3,6-7,14-16H2,1-2H3
• InChIKey: KDHGMXXWJSRKMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5540655
• LogD (pH = 7.4): 3.3266451
• Log P: 4.256768
• Molar Refractivity: 128.999 cm^3
• Polarizability: 47.57453 Å^3
• Polar Surface Area: 64.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.31
• LOG S: -5.17
• Polar Surface Area: 64.53 Å^2
• Rotatable Bonds: 4