2-{2-chloro-4-[(4-ethyl-2-methyl-3-oxopiperazin-1-yl)methyl]-6-methoxyphenoxy}acetic acid

• ChemBase编号: 721615
• 分子式: C17H23ClN2O5
• 平均质量: 370.82792
• 单一同位素质量: 370.12954953
• SMILES: C1(=O)C(N(Cc2cc(c(c(c2)OC)OCC(=O)O)Cl)CCN1CC)C
• Canonical SMILES: CCN1CCN(C(C1=O)C)Cc1cc(Cl)c(c(c1)OC)OCC(=O)O
• InChI: InChI=1S/C17H23ClN2O5/c1-4-19-5-6-20(11(2)17(19)23)9-12-7-13(18)16(14(8-12)24-3)25-10-15(21)22/h7-8,11H,4-6,9-10H2,1-3H3,(H,21,22)
• InChIKey: QYDULSCPWWCAEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-chloro-4-[(4-ethyl-2-methyl-3-oxopiperazin-1-yl)methyl]-6-methoxyphenoxy}acetic acid
• IUPAC传统名: 2-chloro-4-[(4-ethyl-2-methyl-3-oxopiperazin-1-yl)methyl]-6-methoxyphenoxyacetic acid
• 别名: {2-chloro-4-[(4-ethyl-2-methyl-3-oxopiperazin-1-yl)methyl]-6-methoxyphenoxy}acetic acid

理论计算性质

JChem

• Acid pKa: 2.8348804
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0871724
• LogD (pH = 7.4): -1.9239984
• Log P: -0.69934225
• 摩尔折射率: 93.3902 cm^3
• 极化性: 36.444527 Å^3
• 极化表面积: 79.31 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: 6
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.25
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 7