4-[3-(4-hydroxybutyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

• ChemBase编号: 798520
• 分子式: C17H18F3N3O3
• 平均质量: 369.3383296
• 单一同位素质量: 369.13002611
• SMILES: c1(c(cc(cc1)N1C(=O)N(C(C1=O)(C)C)CCCCO)C(F)(F)F)C#N
• Canonical SMILES: OCCCCN1C(=O)N(C(=O)C1(C)C)c1ccc(c(c1)C(F)(F)F)C#N
• InChI: InChI=1S/C17H18F3N3O3/c1-16(2)14(25)23(15(26)22(16)7-3-4-8-24)12-6-5-11(10-21)13(9-12)17(18,19)20/h5-6,9,24H,3-4,7-8H2,1-2H3
• InChIKey: ARBYGDBJECGMGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(4-hydroxybutyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• IUPAC传统名: 4-[3-(4-hydroxybutyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• 别名: 4-(3-(4-hydroxybutyl)-4,4-dimethyl-2,5-dioxo-1-imidazolidinyl)-2-(trifluoromethyl)benzonitrile

登记号

• CAS号: 154992-24-2

理论计算性质

• Acid pKa: 15.972543
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2777853
• LogD (pH = 7.4): 2.2777853
• Log P: 2.2777853
• 摩尔折射率: 87.3219 cm^3
• 极化性: 32.283257 Å^3
• 极化表面积: 84.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 97%