2-(2,4-dichlorophenoxy)-1-(2-methyl-1,4-oxazepan-4-yl)ethan-1-one

• ChemBase编号: 438486
• 分子式: C14H17Cl2NO3
• 平均质量: 318.19568
• 单一同位素质量: 317.05854877
• SMILES: N1(C(=O)COc2c(cc(cc2)Cl)Cl)CC(OCCC1)C
• Canonical SMILES: CC1OCCCN(C1)C(=O)COc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C14H17Cl2NO3/c1-10-8-17(5-2-6-19-10)14(18)9-20-13-4-3-11(15)7-12(13)16/h3-4,7,10H,2,5-6,8-9H2,1H3
• InChIKey: HWWNOMPGNBNXIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dichlorophenoxy)-1-(2-methyl-1,4-oxazepan-4-yl)ethan-1-one
• IUPAC传统名: 2-(2,4-dichlorophenoxy)-1-(2-methyl-1,4-oxazepan-4-yl)ethanone
• 别名: 4-[(2,4-dichlorophenoxy)acetyl]-2-methyl-1,4-oxazepane

理论计算性质

JChem

• Acid pKa: 16.559671
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.400091
• LogD (pH = 7.4): 2.400091
• Log P: 2.400091
• 摩尔折射率: 78.1897 cm^3
• 极化性: 30.748644 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.0
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 3