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

• ChemBase编号: 370646
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: N1(Cc2cc(c3ncccc3)ccc2OCC(=O)O)C(COCC1)CC
• Canonical SMILES: CCC1COCCN1Cc1cc(ccc1OCC(=O)O)c1ccccn1
• InChI: InChI=1S/C20H24N2O4/c1-2-17-13-25-10-9-22(17)12-16-11-15(18-5-3-4-8-21-18)6-7-19(16)26-14-20(23)24/h3-8,11,17H,2,9-10,12-14H2,1H3,(H,23,24)
• InChIKey: HSWSXIPDETXXJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3100038
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.07440712
• LogD (pH = 7.4): -0.34938678
• Log P: 0.065844774
• 摩尔折射率: 97.7731 cm^3
• 极化性: 39.619644 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: 1.63
• LOG S: -5.26
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 7