2-{2-[(2-ethylmorpholin-4-yl)methyl]-4-(pyridin-3-yl)phenoxy}acetic acid

• ChemBase编号: 858871
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: c1(cc(ccc1OCC(=O)O)c1cnccc1)CN1CC(OCC1)CC
• Canonical SMILES: CCC1OCCN(C1)Cc1cc(ccc1OCC(=O)O)c1cccnc1
• InChI: InChI=1S/C20H24N2O4/c1-2-18-13-22(8-9-25-18)12-17-10-15(16-4-3-7-21-11-16)5-6-19(17)26-14-20(23)24/h3-7,10-11,18H,2,8-9,12-14H2,1H3,(H,23,24)
• InChIKey: NCNUHLXTMHEUKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(2-ethylmorpholin-4-yl)methyl]-4-(pyridin-3-yl)phenoxy}acetic acid
• IUPAC传统名: 2-[(2-ethylmorpholin-4-yl)methyl]-4-(pyridin-3-yl)phenoxyacetic acid
• 别名: {2-[(2-ethylmorpholin-4-yl)methyl]-4-pyridin-3-ylphenoxy}acetic acid

理论计算性质

JChem

• Acid pKa: 3.3296926
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.27456528
• LogD (pH = 7.4): -0.6790165
• Log P: -0.2720346
• 摩尔折射率: 98.1451 cm^3
• 极化性: 39.617928 Å^3
• 极化表面积: 71.89 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: 1.69
• LOG S: -5.31
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 7