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

• ChemBase编号: 586800
• 分子式: C25H28N4O4
• 平均质量: 448.51422
• 单一同位素质量: 448.2110554
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1onc(c1)CC)Cc1cc(Oc2ccccc2)ccc1
• Canonical SMILES: CCc1noc(c1)CNC(=O)CC1C(=O)NCCN1Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C25H28N4O4/c1-2-19-14-22(33-28-19)16-27-24(30)15-23-25(31)26-11-12-29(23)17-18-7-6-10-21(13-18)32-20-8-4-3-5-9-20/h3-10,13-14,23H,2,11-12,15-17H2,1H3,(H,26,31)(H,27,30)
• InChIKey: KHGBMODILCBHFN-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-[(3-phenoxyphenyl)methyl]piperazin-2-yl}acetamide
• IUPAC传统名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}acetamide
• 别名: N-[(3-ethyl-5-isoxazolyl)methyl]-2-[3-oxo-1-(3-phenoxybenzyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.968909
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7246611
• LogD (pH = 7.4): 2.3067904
• Log P: 2.322733
• 摩尔折射率: 124.0747 cm^3
• 极化性: 47.785603 Å^3
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.69
• LOG S: -3.81
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 8