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

• ChemBase编号: 648707
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C(C1C(=O)NCCN1C/C=C/c1c(OC)cccc1)C(=O)N(CC)C
• Canonical SMILES: CCN(C(=O)CC1N(CCNC1=O)C/C=C/c1ccccc1OC)C
• InChI: InChI=1S/C19H27N3O3/c1-4-21(2)18(23)14-16-19(24)20-11-13-22(16)12-7-9-15-8-5-6-10-17(15)25-3/h5-10,16H,4,11-14H2,1-3H3,(H,20,24)/b9-7+
• InChIKey: MTYREEOMBUKGKX-VQHVLOKHSA-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-methylacetamide
• IUPAC传统名: N-ethyl-2-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-oxopiperazin-2-yl}-N-methylacetamide
• 别名: N-ethyl-2-{1-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-3-oxo-2-piperazinyl}-N-methylacetamide

理论计算性质

Provided by Chembridge

• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 0.44
• LOG S: -2.1

JChem

• 可自由旋转的化学键: 7
• Acid pKa: 14.049256
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5193052
• LogD (pH = 7.4): 1.0027696
• Log P: 1.0142486
• 摩尔折射率: 99.1105 cm^3
• 极化性: 37.992756 Å^3
• 极化表面积: 61.88 Å^2
• 里宾斯基五规则: true