3,5-dichloro-N-(1,4-dioxan-2-ylmethyl)-N,4-dimethylbenzamide

• ChemBase编号: 662647
• 分子式: C14H17Cl2NO3
• 平均质量: 318.19568
• 单一同位素质量: 317.05854877
• SMILES: C(=O)(c1cc(c(c(c1)Cl)C)Cl)N(CC1OCCOC1)C
• Canonical SMILES: CN(C(=O)c1cc(Cl)c(c(c1)Cl)C)CC1OCCOC1
• InChI: InChI=1S/C14H17Cl2NO3/c1-9-12(15)5-10(6-13(9)16)14(18)17(2)7-11-8-19-3-4-20-11/h5-6,11H,3-4,7-8H2,1-2H3
• InChIKey: TXPOVIVYMLTRIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dichloro-N-(1,4-dioxan-2-ylmethyl)-N,4-dimethylbenzamide
• IUPAC传统名: 3,5-dichloro-N-(1,4-dioxan-2-ylmethyl)-N,4-dimethylbenzamide
• 别名: 3,5-dichloro-N-(1,4-dioxan-2-ylmethyl)-N,4-dimethylbenzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.78704
• LogD (pH = 7.4): 2.78704
• Log P: 2.78704
• 摩尔折射率: 79.3688 cm^3
• 极化性: 30.472734 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: 2.21
• LOG S: -3.41
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 3