3-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-1-[2-ethoxy-5-(trifluoromethyl)phenyl]urea

• ChemBase编号: 610061
• 分子式: C14H15F3N2O4S
• 平均质量: 364.3401096
• 单一同位素质量: 364.07046263
• SMILES: S1(=O)(=O)CC(C=C1)NC(=O)Nc1cc(C(F)(F)F)ccc1OCC
• Canonical SMILES: CCOc1ccc(cc1NC(=O)NC1C=CS(=O)(=O)C1)C(F)(F)F
• InChI: InChI=1S/C14H15F3N2O4S/c1-2-23-12-4-3-9(14(15,16)17)7-11(12)19-13(20)18-10-5-6-24(21,22)8-10/h3-7,10H,2,8H2,1H3,(H2,18,19,20)
• InChIKey: YCXVCFKTNCCMFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-1-[2-ethoxy-5-(trifluoromethyl)phenyl]urea
• IUPAC传统名: 3-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-1-[2-ethoxy-5-(trifluoromethyl)phenyl]urea
• 别名: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-N'-[2-ethoxy-5-(trifluoromethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 11.810343
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.27432
• LogD (pH = 7.4): 1.2743043
• Log P: 1.2743202
• 摩尔折射率: 82.141 cm^3
• 极化性: 30.780409 Å^3
• 极化表面积: 84.5 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: 2.79
• LOG S: -4.24
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 5