N-ethyl-2-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-oxopiperazin-2-yl}-N-(2-methylprop-2-en-1-yl)acetamide

• ChemBase编号: 533152
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: C(C1C(=O)NCCN1C/C=C/c1c(OC)cccc1)C(=O)N(CC(=C)C)CC
• Canonical SMILES: CCN(C(=O)CC1N(CCNC1=O)C/C=C/c1ccccc1OC)CC(=C)C
• InChI: InChI=1S/C22H31N3O3/c1-5-24(16-17(2)3)21(26)15-19-22(27)23-12-14-25(19)13-8-10-18-9-6-7-11-20(18)28-4/h6-11,19H,2,5,12-16H2,1,3-4H3,(H,23,27)/b10-8+
• InChIKey: VNNXSJWEUGNGEF-CSKARUKUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.152901
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.507974
• LogD (pH = 7.4): 1.9779124
• Log P: 1.9888597
• 摩尔折射率: 112.5552 cm^3
• 极化性: 43.27567 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 3.55
• LOG S: -1.94
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7