N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}acetamide

• ChemBase编号: 477106
• 分子式: C25H28N4O3
• 平均质量: 432.51482
• 单一同位素质量: 432.21614078
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1onc(c1)CC)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: CCc1noc(c1)CNC(=O)CC1C(=O)NCCN1Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H28N4O3/c1-2-21-14-22(32-28-21)16-27-24(30)15-23-25(31)26-12-13-29(23)17-18-8-10-20(11-9-18)19-6-4-3-5-7-19/h3-11,14,23H,2,12-13,15-17H2,1H3,(H,26,31)(H,27,30)
• InChIKey: KCVIPSIRSRZWCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}acetamide
• IUPAC传统名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}acetamide
• 别名: 2-[1-(4-biphenylylmethyl)-3-oxo-2-piperazinyl]-N-[(3-ethyl-5-isoxazolyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.344525
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3731945
• LogD (pH = 7.4): 2.4107828
• Log P: 2.4696712
• 摩尔折射率: 122.9701 cm^3
• 极化性: 48.392654 Å^3
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.48
• LOG S: -3.32
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 7