2-chloro-N-(1,4-dioxan-2-ylmethyl)-5-(trifluoromethyl)benzamide

• ChemBase编号: 427376
• 分子式: C13H13ClF3NO3
• 平均质量: 323.6954296
• 单一同位素质量: 323.05360562
• SMILES: c1(C(=O)NCC2OCCOC2)cc(C(F)(F)F)ccc1Cl
• Canonical SMILES: O=C(c1cc(ccc1Cl)C(F)(F)F)NCC1OCCOC1
• InChI: InChI=1S/C13H13ClF3NO3/c14-11-2-1-8(13(15,16)17)5-10(11)12(19)18-6-9-7-20-3-4-21-9/h1-2,5,9H,3-4,6-7H2,(H,18,19)
• InChIKey: FEXFJOIPPPYFAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-(1,4-dioxan-2-ylmethyl)-5-(trifluoromethyl)benzamide
• IUPAC传统名: 2-chloro-N-(1,4-dioxan-2-ylmethyl)-5-(trifluoromethyl)benzamide
• 别名: 2-chloro-N-(1,4-dioxan-2-ylmethyl)-5-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.20647
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3237464
• LogD (pH = 7.4): 2.3237457
• Log P: 2.3237464
• 摩尔折射率: 70.5998 cm^3
• 极化性: 26.312727 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.16
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 4