methyl 2-(1-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-3-oxopiperazin-2-yl)acetate

• ChemBase编号: 847227
• 分子式: C18H22N2O5
• 平均质量: 346.37768
• 单一同位素质量: 346.15287181
• SMILES: N1(C(=O)c2c(OCC(=C)C)cccc2)C(C(=O)NCC1)CC(=O)OC
• Canonical SMILES: COC(=O)CC1C(=O)NCCN1C(=O)c1ccccc1OCC(=C)C
• InChI: InChI=1S/C18H22N2O5/c1-12(2)11-25-15-7-5-4-6-13(15)18(23)20-9-8-19-17(22)14(20)10-16(21)24-3/h4-7,14H,1,8-11H2,2-3H3,(H,19,22)
• InChIKey: SEPAXCISKXMQCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(1-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-3-oxopiperazin-2-yl)acetate
• IUPAC传统名: methyl 2-(1-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-3-oxopiperazin-2-yl)acetate
• 别名: methyl (1-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-3-oxopiperazin-2-yl)acetate

理论计算性质

JChem

• Acid pKa: 13.535688
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.88421625
• LogD (pH = 7.4): 0.884216
• Log P: 0.88421625
• 摩尔折射率: 90.9706 cm^3
• 极化性: 35.152912 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.76
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 7