2-{4-[3-(dimethylcarbamoyl)pyridin-2-yl]phenoxy}acetic acid

• ChemBase编号: 578300
• 分子式: C16H16N2O4
• 平均质量: 300.30924
• 单一同位素质量: 300.111007
• SMILES: c1(C(=O)N(C)C)c(nccc1)c1ccc(OCC(=O)O)cc1
• Canonical SMILES: OC(=O)COc1ccc(cc1)c1ncccc1C(=O)N(C)C
• InChI: InChI=1S/C16H16N2O4/c1-18(2)16(21)13-4-3-9-17-15(13)11-5-7-12(8-6-11)22-10-14(19)20/h3-9H,10H2,1-2H3,(H,19,20)
• InChIKey: UGZURJHKRLMUID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(dimethylcarbamoyl)pyridin-2-yl]phenoxy}acetic acid
• IUPAC传统名: 4-[3-(dimethylcarbamoyl)pyridin-2-yl]phenoxyacetic acid
• 别名: (4-{3-[(dimethylamino)carbonyl]pyridin-2-yl}phenoxy)acetic acid

理论计算性质

JChem

• Acid pKa: 3.0569568
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7795728
• LogD (pH = 7.4): -2.019189
• Log P: 0.69561726
• 摩尔折射率: 80.0849 cm^3
• 极化性: 31.768229 Å^3
• 极化表面积: 79.73 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: -0.11
• LOG S: -2.61
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 5