2-benzyl-5-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]-1,3-benzoxazole

• ChemBase ID: 764122
• Molecular Formular: C23H21N5O2
• Molecular Mass: 399.44514
• Monoisotopic Mass: 399.16952494
• SMILES: n1c(oc2c1cc(C(=O)N1CCN(c3ncccn3)CC1)cc2)Cc1ccccc1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)Cc1ccccc1)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C23H21N5O2/c29-22(27-11-13-28(14-12-27)23-24-9-4-10-25-23)18-7-8-20-19(16-18)26-21(30-20)15-17-5-2-1-3-6-17/h1-10,16H,11-15H2
• InChIKey: HEXQOFQUFOPNJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-5-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]-1,3-benzoxazole
• IUPAC Traditional name: 2-benzyl-5-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]-1,3-benzoxazole
• Synonyms: 2-benzyl-5-{[4-(2-pyrimidinyl)-1-piperazinyl]carbonyl}-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0666575
• LogD (pH = 7.4): 3.068751
• Log P: 3.0687778
• Molar Refractivity: 113.9164 cm^3
• Polarizability: 43.594738 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.64
• LOG S: -5.18
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 4