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

• ChemBase编号: 354827
• 分子式: C15H17F3N4O3
• 平均质量: 358.3156896
• 单一同位素质量: 358.12527508
• SMILES: c1(C(F)(F)F)c(ccc(NC(=O)NCc2nnc(o2)CC)c1)OCC
• Canonical SMILES: CCOc1ccc(cc1C(F)(F)F)NC(=O)NCc1nnc(o1)CC
• InChI: InChI=1S/C15H17F3N4O3/c1-3-12-21-22-13(25-12)8-19-14(23)20-9-5-6-11(24-4-2)10(7-9)15(16,17)18/h5-7H,3-4,8H2,1-2H3,(H2,19,20,23)
• InChIKey: QNMHANCUCYTDRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.857548
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7807517
• LogD (pH = 7.4): 1.7807516
• Log P: 1.7807517
• 摩尔折射率: 85.6127 cm^3
• 极化性: 30.362144 Å^3
• 极化表面积: 89.28 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: 5
• 质子供体: 2
• Log P: 3.32
• LOG S: -4.65
• 极化表面积: 89.28 Å^2
• 可自由旋转的化学键: 7