2-{4-[2-(3-phenylpropyl)-1,3-benzoxazole-5-carbonyl]piperazin-1-yl}-N-(propan-2-yl)acetamide

• ChemBase ID: 672446
• Molecular Formular: C26H32N4O3
• Molecular Mass: 448.55728
• Monoisotopic Mass: 448.2474409
• SMILES: n1c2c(oc1CCCc1ccccc1)ccc(C(=O)N1CCN(CC(=O)NC(C)C)CC1)c2
• Canonical SMILES: CC(NC(=O)CN1CCN(CC1)C(=O)c1ccc2c(c1)nc(o2)CCCc1ccccc1)C
• InChI: InChI=1S/C26H32N4O3/c1-19(2)27-24(31)18-29-13-15-30(16-14-29)26(32)21-11-12-23-22(17-21)28-25(33-23)10-6-9-20-7-4-3-5-8-20/h3-5,7-8,11-12,17,19H,6,9-10,13-16,18H2,1-2H3,(H,27,31)
• InChIKey: ZKVHIFHOZRHCDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[2-(3-phenylpropyl)-1,3-benzoxazole-5-carbonyl]piperazin-1-yl}-N-(propan-2-yl)acetamide
• IUPAC Traditional name: N-isopropyl-2-{4-[2-(3-phenylpropyl)-1,3-benzoxazole-5-carbonyl]piperazin-1-yl}acetamide
• Synonyms: N-isopropyl-2-(4-{[2-(3-phenylpropyl)-1,3-benzoxazol-5-yl]carbonyl}-1-piperazinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.232289
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6992428
• LogD (pH = 7.4): 2.9746861
• Log P: 2.979619
• Molar Refractivity: 127.9805 cm^3
• Polarizability: 50.205376 Å^3
• Polar Surface Area: 78.68 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.76
• LOG S: -4.74
• Polar Surface Area: 78.68 Å^2
• Rotatable Bonds: 7