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

• ChemBase编号: 560777
• 分子式: C24H26N4O4
• 平均质量: 434.48764
• 单一同位素质量: 434.19540533
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1onc(c1)C)Cc1cc(Oc2ccccc2)ccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)Oc1ccccc1)NCc1onc(c1)C
• InChI: InChI=1S/C24H26N4O4/c1-17-12-21(32-27-17)15-26-23(29)14-22-24(30)25-10-11-28(22)16-18-6-5-9-20(13-18)31-19-7-3-2-4-8-19/h2-9,12-13,22H,10-11,14-16H2,1H3,(H,25,30)(H,26,29)
• InChIKey: LJDCPZKZDWEWTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.940326
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0237596
• LogD (pH = 7.4): 1.606237
• Log P: 1.6221972
• 摩尔折射率: 119.4478 cm^3
• 极化性: 45.947613 Å^3
• 极化表面积: 96.7 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: 6
• 质子供体: 2
• Log P: 3.17
• LOG S: -3.45
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 8