1-[2-(2,5-dimethylphenoxy)ethyl]-5-oxopyrrolidine-3-carboxylic acid

• ChemBase编号: 705592
• 分子式: C15H19NO4
• 平均质量: 277.31566
• 单一同位素质量: 277.13140809
• SMILES: C1(C(=O)O)CN(C(=O)C1)CCOc1c(ccc(c1)C)C
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)CCOc1cc(C)ccc1C
• InChI: InChI=1S/C15H19NO4/c1-10-3-4-11(2)13(7-10)20-6-5-16-9-12(15(18)19)8-14(16)17/h3-4,7,12H,5-6,8-9H2,1-2H3,(H,18,19)
• InChIKey: TZCYXXIMMBVEQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2,5-dimethylphenoxy)ethyl]-5-oxopyrrolidine-3-carboxylic acid
• IUPAC传统名: 1-[2-(2,5-dimethylphenoxy)ethyl]-5-oxopyrrolidine-3-carboxylic acid
• 别名: 1-[2-(2,5-dimethylphenoxy)ethyl]-5-oxopyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8686934
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.057726536
• LogD (pH = 7.4): -1.5358732
• Log P: 1.6936111
• 摩尔折射率: 73.8751 cm^3
• 极化性: 28.452255 Å^3
• 极化表面积: 66.84 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: 4
• 质子供体: 1
• Log P: 3.06
• LOG S: -3.83
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5