2-(2-chlorophenoxy)-N-{[2-(dimethylamino)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 578431
• 分子式: C16H18ClN3O2
• 平均质量: 319.78602
• 单一同位素质量: 319.10875451
• SMILES: c1(c(CNC(=O)COc2c(Cl)cccc2)cccn1)N(C)C
• Canonical SMILES: O=C(COc1ccccc1Cl)NCc1cccnc1N(C)C
• InChI: InChI=1S/C16H18ClN3O2/c1-20(2)16-12(6-5-9-18-16)10-19-15(21)11-22-14-8-4-3-7-13(14)17/h3-9H,10-11H2,1-2H3,(H,19,21)
• InChIKey: FDRFVRCQELYYQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chlorophenoxy)-N-{[2-(dimethylamino)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(2-chlorophenoxy)-N-{[2-(dimethylamino)pyridin-3-yl]methyl}acetamide
• 别名: 2-(2-chlorophenoxy)-N-{[2-(dimethylamino)-3-pyridinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.142768
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7776895
• LogD (pH = 7.4): 2.4951615
• Log P: 2.523638
• 摩尔折射率: 87.3273 cm^3
• 极化性: 33.15178 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.69
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5