2-(2,4-dichlorophenoxy)-N-(oxan-3-ylmethyl)acetamide

• ChemBase编号: 389337
• 分子式: C14H17Cl2NO3
• 平均质量: 318.19568
• 单一同位素质量: 317.05854877
• SMILES: c1(cc(ccc1OCC(=O)NCC1COCCC1)Cl)Cl
• Canonical SMILES: O=C(COc1ccc(cc1Cl)Cl)NCC1CCCOC1
• InChI: InChI=1S/C14H17Cl2NO3/c15-11-3-4-13(12(16)6-11)20-9-14(18)17-7-10-2-1-5-19-8-10/h3-4,6,10H,1-2,5,7-9H2,(H,17,18)
• InChIKey: YOWAHFAMGNMUBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dichlorophenoxy)-N-(oxan-3-ylmethyl)acetamide
• IUPAC传统名: 2-(2,4-dichlorophenoxy)-N-(oxan-3-ylmethyl)acetamide
• 别名: 2-(2,4-dichlorophenoxy)-N-(tetrahydro-2H-pyran-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.554265
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.381724
• LogD (pH = 7.4): 2.3817239
• Log P: 2.381724
• 摩尔折射率: 78.129 cm^3
• 极化性: 30.748644 Å^3
• 极化表面积: 47.56 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: 1
• Log P: 2.66
• LOG S: -3.79
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 5