2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide

• ChemBase编号: 696942
• 分子式: C25H28N4O3
• 平均质量: 432.51482
• 单一同位素质量: 432.21614078
• SMILES: N1(C(CC(=O)N(Cc2nocc2)C)C(=O)NCC1)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1nocc1)C)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H28N4O3/c1-28(17-21-12-15-32-27-21)24(30)16-23-25(31)26-13-14-29(23)18-22(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-12,15,22-23H,13-14,16-18H2,1H3,(H,26,31)
• InChIKey: KAILFXNEKKWHLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide
• IUPAC传统名: 2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide
• 别名: 2-[1-(2,2-diphenylethyl)-3-oxo-2-piperazinyl]-N-(3-isoxazolylmethyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.880438
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.23058856
• LogD (pH = 7.4): 1.8420807
• Log P: 2.1631246
• 摩尔折射率: 122.4341 cm^3
• 极化性: 47.047455 Å^3
• 极化表面积: 78.68 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: 1
• Log P: 2.79
• LOG S: -2.32
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 8