N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-2,2,3-trimethylbut-3-enamide

• ChemBase编号: 325207
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: c1(c(CNC(=O)C(C(=C)C)(C)C)cccn1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC(=O)C(C(=C)C)(C)C
• InChI: InChI=1S/C20H24N2O3/c1-14(2)20(3,4)19(23)22-13-15-9-8-12-21-18(15)25-17-11-7-6-10-16(17)24-5/h6-12H,1,13H2,2-5H3,(H,22,23)
• InChIKey: DSZNVRUTGALPAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-2,2,3-trimethylbut-3-enamide
• IUPAC传统名: N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-2,2,3-trimethylbut-3-enamide
• 别名: N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-2,2,3-trimethylbut-3-enamide

理论计算性质

JChem

• Acid pKa: 14.93984
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8206835
• LogD (pH = 7.4): 3.8207395
• Log P: 3.8207402
• 摩尔折射率: 97.4653 cm^3
• 极化性: 37.97441 Å^3
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.15
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 7