N-[(2,4-dimethoxyphenyl)methyl]-2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase编号: 549911
• 分子式: C20H31N3O4
• 平均质量: 377.47784
• 单一同位素质量: 377.23145649
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1c(cc(cc1)OC)OC)CC(C)(C)C
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CC1N(CCNC1=O)CC(C)(C)C
• InChI: InChI=1S/C20H31N3O4/c1-20(2,3)13-23-9-8-21-19(25)16(23)11-18(24)22-12-14-6-7-15(26-4)10-17(14)27-5/h6-7,10,16H,8-9,11-13H2,1-5H3,(H,21,25)(H,22,24)
• InChIKey: GTLAFXCXCWVNPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dimethoxyphenyl)methyl]-2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC传统名: N-[(2,4-dimethoxyphenyl)methyl]-2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]acetamide
• 别名: N-(2,4-dimethoxybenzyl)-2-[1-(2,2-dimethylpropyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.934468
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.49548844
• LogD (pH = 7.4): 1.0411392
• Log P: 1.2884817
• 摩尔折射率: 103.7521 cm^3
• 极化性: 40.6858 Å^3
• 极化表面积: 79.9 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: 2.96
• LOG S: -0.89
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6