1-(2,2,4,4-tetrafluoro-2,4-dihydro-1,3-benzodioxin-6-yl)-3-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]urea

• ChemBase编号: 652539
• 分子式: C14H13F4N5O3
• 平均质量: 375.2783328
• 单一同位素质量: 375.09545218
• SMILES: C1(OC(Oc2c1cc(NC(=O)NC(Cn1ncnc1)C)cc2)(F)F)(F)F
• Canonical SMILES: CC(Cn1cncn1)NC(=O)Nc1ccc2c(c1)C(F)(F)OC(O2)(F)F
• InChI: InChI=1S/C14H13F4N5O3/c1-8(5-23-7-19-6-20-23)21-12(24)22-9-2-3-11-10(4-9)13(15,16)26-14(17,18)25-11/h2-4,6-8H,5H2,1H3,(H2,21,22,24)
• InChIKey: QSGPAJVGMYFTFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,2,4,4-tetrafluoro-2,4-dihydro-1,3-benzodioxin-6-yl)-3-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]urea
• IUPAC传统名: 1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea
• 别名: N-[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]-N'-(2,2,4,4-tetrafluoro-4H-1,3-benzodioxin-6-yl)urea

理论计算性质

JChem

• Acid pKa: 13.643813
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9580495
• LogD (pH = 7.4): 2.9582844
• Log P: 2.9582877
• 摩尔折射率: 90.5855 cm^3
• 极化性: 29.366768 Å^3
• 极化表面积: 90.3 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: 5
• 质子供体: 2
• Log P: 0.98
• LOG S: -2.77
• 极化表面积: 90.3 Å^2
• 可自由旋转的化学键: 4