2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(furan-3-ylmethyl)acetamide

• ChemBase编号: 455859
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cocc1)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN1CCNC(=O)C1CC(=O)NCc1cocc1
• InChI: InChI=1S/C20H25N3O4/c1-2-27-17-5-3-15(4-6-17)13-23-9-8-21-20(25)18(23)11-19(24)22-12-16-7-10-26-14-16/h3-7,10,14,18H,2,8-9,11-13H2,1H3,(H,21,25)(H,22,24)
• InChIKey: GTIXFVBZOMKGQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(furan-3-ylmethyl)acetamide
• IUPAC传统名: 2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(furan-3-ylmethyl)acetamide
• 别名: 2-[1-(4-ethoxybenzyl)-3-oxo-2-piperazinyl]-N-(3-furylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.501216
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.29367924
• LogD (pH = 7.4): 1.02064
• Log P: 1.0453755
• 摩尔折射率: 101.0212 cm^3
• 极化性: 39.105778 Å^3
• 极化表面积: 83.81 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: 0.71
• LOG S: -2.51
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 8