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

• ChemBase编号: 395165
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: c1(N2CC(C2)Oc2c(CC)cccc2)c(C(=O)O)ccc(n1)C
• Canonical SMILES: CCc1ccccc1OC1CN(C1)c1nc(C)ccc1C(=O)O
• InChI: InChI=1S/C18H20N2O3/c1-3-13-6-4-5-7-16(13)23-14-10-20(11-14)17-15(18(21)22)9-8-12(2)19-17/h4-9,14H,3,10-11H2,1-2H3,(H,21,22)
• InChIKey: JFAUMCCCWLZYED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.638046
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6141025
• LogD (pH = 7.4): 1.2024486
• Log P: 1.6211041
• 摩尔折射率: 88.3865 cm^3
• 极化性: 33.33943 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: 2.81
• LOG S: -3.88
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5