4-[3-ethoxy-4-(prop-2-en-1-yloxy)benzoyl]-3-methylpiperazin-2-one

• ChemBase编号: 613114
• 分子式: C17H22N2O4
• 平均质量: 318.36758
• 单一同位素质量: 318.15795719
• SMILES: N1(C(=O)c2cc(c(cc2)OCC=C)OCC)C(C(=O)NCC1)C
• Canonical SMILES: C=CCOc1ccc(cc1OCC)C(=O)N1CCNC(=O)C1C
• InChI: InChI=1S/C17H22N2O4/c1-4-10-23-14-7-6-13(11-15(14)22-5-2)17(21)19-9-8-18-16(20)12(19)3/h4,6-7,11-12H,1,5,8-10H2,2-3H3,(H,18,20)
• InChIKey: PIKULIHXMXSBDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-ethoxy-4-(prop-2-en-1-yloxy)benzoyl]-3-methylpiperazin-2-one
• IUPAC传统名: 4-[3-ethoxy-4-(prop-2-en-1-yloxy)benzoyl]-3-methylpiperazin-2-one
• 别名: 4-[4-(allyloxy)-3-ethoxybenzoyl]-3-methylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 13.319548
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3359095
• LogD (pH = 7.4): 1.3359091
• Log P: 1.3359096
• 摩尔折射率: 87.0959 cm^3
• 极化性: 33.192017 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.47
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6