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

• ChemBase编号: 365817
• 分子式: C24H26N4O3
• 平均质量: 418.48824
• 单一同位素质量: 418.20049071
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1nocc1)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC(c1ccccc1)c1ccccc1)NCc1nocc1
• InChI: InChI=1S/C24H26N4O3/c29-23(26-16-20-11-14-31-27-20)15-22-24(30)25-12-13-28(22)17-21(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-11,14,21-22H,12-13,15-17H2,(H,25,30)(H,26,29)
• InChIKey: LKXNUIQMYCDTPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.576603
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.06776743
• LogD (pH = 7.4): 1.6502618
• Log P: 1.9394486
• 摩尔折射率: 117.5374 cm^3
• 极化性: 45.20704 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: 0.76
• LOG S: -2.9
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 8