3-chloro-6-[3-(2-ethylphenoxy)azetidin-1-yl]pyridine-2-carboxylic acid

• ChemBase编号: 674465
• 分子式: C17H17ClN2O3
• 平均质量: 332.78148
• 单一同位素质量: 332.09277009
• SMILES: n1c(C(=O)O)c(ccc1N1CC(C1)Oc1c(CC)cccc1)Cl
• Canonical SMILES: CCc1ccccc1OC1CN(C1)c1ccc(c(n1)C(=O)O)Cl
• InChI: InChI=1S/C17H17ClN2O3/c1-2-11-5-3-4-6-14(11)23-12-9-20(10-12)15-8-7-13(18)16(19-15)17(21)22/h3-8,12H,2,9-10H2,1H3,(H,21,22)
• InChIKey: QKKPTJMLSVVEST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-6-[3-(2-ethylphenoxy)azetidin-1-yl]pyridine-2-carboxylic acid
• IUPAC传统名: 3-chloro-6-[3-(2-ethylphenoxy)azetidin-1-yl]pyridine-2-carboxylic acid
• 别名: 3-chloro-6-[3-(2-ethylphenoxy)-1-azetidinyl]-2-pyridinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 1.2040015
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.939715
• LogD (pH = 7.4): 1.4529654
• Log P: 3.3738747
• 摩尔折射率: 88.2278 cm^3
• 极化性: 33.505234 Å^3
• 极化表面积: 62.66 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: 2.92
• LOG S: -4.12
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5