1-(1,4-dioxan-2-ylmethyl)-3-[2-(trifluoromethoxy)phenyl]urea

• ChemBase编号: 663647
• 分子式: C13H15F3N2O4
• 平均质量: 320.2644096
• 单一同位素质量: 320.09839163
• SMILES: C(Oc1c(NC(=O)NCC2OCCOC2)cccc1)(F)(F)F
• Canonical SMILES: O=C(Nc1ccccc1OC(F)(F)F)NCC1COCCO1
• InChI: InChI=1S/C13H15F3N2O4/c14-13(15,16)22-11-4-2-1-3-10(11)18-12(19)17-7-9-8-20-5-6-21-9/h1-4,9H,5-8H2,(H2,17,18,19)
• InChIKey: INCGUTMQWGSGIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,4-dioxan-2-ylmethyl)-3-[2-(trifluoromethoxy)phenyl]urea
• IUPAC传统名: 1-(1,4-dioxan-2-ylmethyl)-3-[2-(trifluoromethoxy)phenyl]urea
• 别名: N-(1,4-dioxan-2-ylmethyl)-N'-[2-(trifluoromethoxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 11.806298
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3264892
• LogD (pH = 7.4): 2.3264732
• Log P: 2.3264894
• 摩尔折射率: 67.3529 cm^3
• 极化性: 26.451735 Å^3
• 极化表面积: 68.82 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: 4
• 质子供体: 2
• Log P: 1.75
• LOG S: -3.03
• 极化表面积: 68.82 Å^2
• 可自由旋转的化学键: 5