2-(4-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}morpholin-3-yl)acetic acid

• ChemBase编号: 790961
• 分子式: C16H23NO5
• 平均质量: 309.35752
• 单一同位素质量: 309.15762284
• SMILES: N1(C(CC(=O)O)COCC1)Cc1cc(c(cc1)OCC)CO
• Canonical SMILES: CCOc1ccc(cc1CO)CN1CCOCC1CC(=O)O
• InChI: InChI=1S/C16H23NO5/c1-2-22-15-4-3-12(7-13(15)10-18)9-17-5-6-21-11-14(17)8-16(19)20/h3-4,7,14,18H,2,5-6,8-11H2,1H3,(H,19,20)
• InChIKey: GGFPEHLXECWXGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}morpholin-3-yl)acetic acid
• IUPAC传统名: (4-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}morpholin-3-yl)acetic acid
• 别名: {4-[4-ethoxy-3-(hydroxymethyl)benzyl]morpholin-3-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.1232266
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7109873
• LogD (pH = 7.4): -2.1809568
• Log P: -1.7040787
• 摩尔折射率: 82.1571 cm^3
• 极化性: 32.06608 Å^3
• 极化表面积: 79.23 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: 2
• Log P: 0.19
• LOG S: -3.69
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 7