N-[1-(3-methoxyphenyl)ethyl]-N-methyl-2-(pyridin-3-yloxy)acetamide

• ChemBase编号: 822885
• 分子式: C17H20N2O3
• 平均质量: 300.3523
• 单一同位素质量: 300.14739251
• SMILES: N(C(=O)COc1cnccc1)(C(c1cc(OC)ccc1)C)C
• Canonical SMILES: COc1cccc(c1)C(N(C(=O)COc1cccnc1)C)C
• InChI: InChI=1S/C17H20N2O3/c1-13(14-6-4-7-15(10-14)21-3)19(2)17(20)12-22-16-8-5-9-18-11-16/h4-11,13H,12H2,1-3H3
• InChIKey: JWTJUNULCHJSJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-methoxyphenyl)ethyl]-N-methyl-2-(pyridin-3-yloxy)acetamide
• IUPAC传统名: N-[1-(3-methoxyphenyl)ethyl]-N-methyl-2-(pyridin-3-yloxy)acetamide
• 别名: N-[1-(3-methoxyphenyl)ethyl]-N-methyl-2-(pyridin-3-yloxy)acetamide

理论计算性质

JChem

• Acid pKa: 16.543304
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6340121
• LogD (pH = 7.4): 1.6987635
• Log P: 1.6996719
• 摩尔折射率: 83.5591 cm^3
• 极化性: 32.631184 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 1.64
• LOG S: -2.79
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 6