2-{2-[(2,2-dimethylmorpholin-4-yl)methyl]-6-methoxyphenoxy}propanoic acid

• ChemBase编号: 792026
• 分子式: C17H25NO5
• 平均质量: 323.3841
• 单一同位素质量: 323.17327291
• SMILES: c1(OC(C(=O)O)C)c(CN2CC(OCC2)(C)C)cccc1OC
• Canonical SMILES: COc1cccc(c1OC(C(=O)O)C)CN1CCOC(C1)(C)C
• InChI: InChI=1S/C17H25NO5/c1-12(16(19)20)23-15-13(6-5-7-14(15)21-4)10-18-8-9-22-17(2,3)11-18/h5-7,12H,8-11H2,1-4H3,(H,19,20)
• InChIKey: BIOJYKJISJWXKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(2,2-dimethylmorpholin-4-yl)methyl]-6-methoxyphenoxy}propanoic acid
• IUPAC传统名: 2-{2-[(2,2-dimethylmorpholin-4-yl)methyl]-6-methoxyphenoxy}propanoic acid
• 别名: 2-{2-[(2,2-dimethylmorpholin-4-yl)methyl]-6-methoxyphenoxy}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.2023325
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5485615
• LogD (pH = 7.4): -1.1279846
• Log P: -0.5325307
• 摩尔折射率: 86.2371 cm^3
• 极化性: 33.962082 Å^3
• 极化表面积: 68.23 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: 6
• 质子供体: 1
• Log P: 1.5
• LOG S: -4.91
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 6