methyl 2-[4-(2-amino-6-tert-butyl-3-cyanopyridin-4-yl)-2-methoxyphenoxy]acetate

• ChemBase编号: 475919
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: c1(c(cc(nc1N)C(C)(C)C)c1cc(c(OCC(=O)OC)cc1)OC)C#N
• Canonical SMILES: COC(=O)COc1ccc(cc1OC)c1cc(nc(c1C#N)N)C(C)(C)C
• InChI: InChI=1S/C20H23N3O4/c1-20(2,3)17-9-13(14(10-21)19(22)23-17)12-6-7-15(16(8-12)25-4)27-11-18(24)26-5/h6-9H,11H2,1-5H3,(H2,22,23)
• InChIKey: OGCGLZBLSCDDQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[4-(2-amino-6-tert-butyl-3-cyanopyridin-4-yl)-2-methoxyphenoxy]acetate
• IUPAC传统名: methyl 2-[4-(2-amino-6-tert-butyl-3-cyanopyridin-4-yl)-2-methoxyphenoxy]acetate
• 别名: methyl [4-(2-amino-6-tert-butyl-3-cyanopyridin-4-yl)-2-methoxyphenoxy]acetate

理论计算性质

JChem

• Acid pKa: 19.548788
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.2545009
• LogD (pH = 7.4): 3.2637486
• Log P: 3.2638679
• 摩尔折射率: 101.8468 cm^3
• 极化性: 40.12061 Å^3
• 极化表面积: 107.46 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: 6
• 质子供体: 1
• Log P: 3.28
• LOG S: -4.96
• 极化表面积: 107.46 Å^2
• 可自由旋转的化学键: 7