2-[2-(5-chloro-2-methoxypyridin-4-yl)-4-methylphenoxy]acetamide

• ChemBase编号: 569431
• 分子式: C15H15ClN2O3
• 平均质量: 306.7442
• 单一同位素质量: 306.07712003
• SMILES: c1(c2c(OCC(=O)N)ccc(c2)C)c(cnc(c1)OC)Cl
• Canonical SMILES: COc1ncc(c(c1)c1cc(C)ccc1OCC(=O)N)Cl
• InChI: InChI=1S/C15H15ClN2O3/c1-9-3-4-13(21-8-14(17)19)11(5-9)10-6-15(20-2)18-7-12(10)16/h3-7H,8H2,1-2H3,(H2,17,19)
• InChIKey: JQVFATAOYOIRET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(5-chloro-2-methoxypyridin-4-yl)-4-methylphenoxy]acetamide
• IUPAC传统名: 2-[2-(5-chloro-2-methoxypyridin-4-yl)-4-methylphenoxy]acetamide
• 别名: 2-[2-(5-chloro-2-methoxypyridin-4-yl)-4-methylphenoxy]acetamide

理论计算性质

JChem

• Acid pKa: 14.560021
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4704082
• LogD (pH = 7.4): 2.4704204
• Log P: 2.4704206
• 摩尔折射率: 80.03 cm^3
• 极化性: 32.119617 Å^3
• 极化表面积: 74.44 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: 2.61
• LOG S: -3.67
• 极化表面积: 74.44 Å^2
• 可自由旋转的化学键: 5