2-(4-chloro-2-methylphenoxy)-N-methyl-N-[1-(pyridin-3-yl)ethyl]acetamide

• ChemBase编号: 736584
• 分子式: C17H19ClN2O2
• 平均质量: 318.79796
• 单一同位素质量: 318.11350554
• SMILES: N(C(=O)COc1c(cc(cc1)Cl)C)(C(c1cnccc1)C)C
• Canonical SMILES: Clc1ccc(c(c1)C)OCC(=O)N(C(c1cccnc1)C)C
• InChI: InChI=1S/C17H19ClN2O2/c1-12-9-15(18)6-7-16(12)22-11-17(21)20(3)13(2)14-5-4-8-19-10-14/h4-10,13H,11H2,1-3H3
• InChIKey: ZKWXVPKTIALXSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-2-methylphenoxy)-N-methyl-N-[1-(pyridin-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(4-chloro-2-methylphenoxy)-N-methyl-N-[1-(pyridin-3-yl)ethyl]acetamide
• 别名: 2-(4-chloro-2-methylphenoxy)-N-methyl-N-(1-pyridin-3-ylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.544922
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.905939
• LogD (pH = 7.4): 2.973852
• Log P: 2.9748092
• 摩尔折射率: 86.9419 cm^3
• 极化性: 33.73916 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 2.44
• LOG S: -2.31
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5