2-(4-{2-[(4-chlorophenyl)methyl]-1,3-benzoxazole-5-carbonyl}piperazin-1-yl)phenol

• ChemBase ID: 861837
• Molecular Formular: C25H22ClN3O3
• Molecular Mass: 447.91348
• Monoisotopic Mass: 447.13496926
• SMILES: n1c(oc2c1cc(C(=O)N1CCN(c3c(O)cccc3)CC1)cc2)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)Cc1oc2c(n1)cc(cc2)C(=O)N1CCN(CC1)c1ccccc1O
• InChI: InChI=1S/C25H22ClN3O3/c26-19-8-5-17(6-9-19)15-24-27-20-16-18(7-10-23(20)32-24)25(31)29-13-11-28(12-14-29)21-3-1-2-4-22(21)30/h1-10,16,30H,11-15H2
• InChIKey: AIJJETNJWHFXQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{2-[(4-chlorophenyl)methyl]-1,3-benzoxazole-5-carbonyl}piperazin-1-yl)phenol
• IUPAC Traditional name: 2-(4-{2-[(4-chlorophenyl)methyl]-1,3-benzoxazole-5-carbonyl}piperazin-1-yl)phenol
• Synonyms: 2-(4-{[2-(4-chlorobenzyl)-1,3-benzoxazol-5-yl]carbonyl}-1-piperazinyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.1981945
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.613673
• LogD (pH = 7.4): 4.61329
• Log P: 4.6139817
• Molar Refractivity: 124.0918 cm^3
• Polarizability: 47.851295 Å^3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.4
• LOG S: -7.02
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 4