1-[2-ethoxy-5-(trifluoromethyl)phenyl]-3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]urea

• ChemBase编号: 643794
• 分子式: C15H17F3N4O2S
• 平均质量: 374.3812896
• 单一同位素质量: 374.10243146
• SMILES: n1nc(sc1CCNC(=O)Nc1cc(C(F)(F)F)ccc1OCC)C
• Canonical SMILES: CCOc1ccc(cc1NC(=O)NCCc1nnc(s1)C)C(F)(F)F
• InChI: InChI=1S/C15H17F3N4O2S/c1-3-24-12-5-4-10(15(16,17)18)8-11(12)20-14(23)19-7-6-13-22-21-9(2)25-13/h4-5,8H,3,6-7H2,1-2H3,(H2,19,20,23)
• InChIKey: BAXSXGYLTBVPSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-ethoxy-5-(trifluoromethyl)phenyl]-3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]urea
• IUPAC传统名: 1-[2-ethoxy-5-(trifluoromethyl)phenyl]-3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]urea
• 别名: N-[2-ethoxy-5-(trifluoromethyl)phenyl]-N'-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 11.848847
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1108317
• LogD (pH = 7.4): 2.1108203
• Log P: 2.110835
• 摩尔折射率: 90.0908 cm^3
• 极化性: 32.131104 Å^3
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.7
• LOG S: -5.09
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 7