2-{4-[2-(2,3,6-trimethylphenoxy)acetyl]morpholin-3-yl}acetic acid

• ChemBase编号: 711251
• 分子式: C17H23NO5
• 平均质量: 321.36822
• 单一同位素质量: 321.15762284
• SMILES: N1(C(=O)COc2c(c(ccc2C)C)C)C(CC(=O)O)COCC1
• Canonical SMILES: OC(=O)CC1COCCN1C(=O)COc1c(C)ccc(c1C)C
• InChI: InChI=1S/C17H23NO5/c1-11-4-5-12(2)17(13(11)3)23-10-15(19)18-6-7-22-9-14(18)8-16(20)21/h4-5,14H,6-10H2,1-3H3,(H,20,21)
• InChIKey: JLWBHPMIFGHILW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(2,3,6-trimethylphenoxy)acetyl]morpholin-3-yl}acetic acid
• IUPAC传统名: {4-[2-(2,3,6-trimethylphenoxy)acetyl]morpholin-3-yl}acetic acid
• 别名: {4-[(2,3,6-trimethylphenoxy)acetyl]morpholin-3-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.8488433
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3754572
• LogD (pH = 7.4): -1.2087746
• Log P: 2.0304942
• 摩尔折射率: 84.8737 cm^3
• 极化性: 32.769085 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.1
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 5