2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-ethyl-N-(2-methylprop-2-en-1-yl)acetamide

• ChemBase编号: 577729
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: C(C1N(Cc2cc(c(cc2)OC)OC)CCNC1=O)C(=O)N(CC(=C)C)CC
• Canonical SMILES: CCN(C(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)OC)OC)CC(=C)C
• InChI: InChI=1S/C21H31N3O4/c1-6-23(13-15(2)3)20(25)12-17-21(26)22-9-10-24(17)14-16-7-8-18(27-4)19(11-16)28-5/h7-8,11,17H,2,6,9-10,12-14H2,1,3-5H3,(H,22,26)
• InChIKey: CIJJESOHFBWFNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-ethyl-N-(2-methylprop-2-en-1-yl)acetamide
• IUPAC传统名: 2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-ethyl-N-(2-methylprop-2-en-1-yl)acetamide
• 别名: 2-[1-(3,4-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-ethyl-N-(2-methyl-2-propen-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.984102
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6835578
• LogD (pH = 7.4): 1.2080712
• Log P: 1.2212728
• 摩尔折射率: 108.6998 cm^3
• 极化性: 42.28169 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.65
• LOG S: -0.54
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6