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

• ChemBase编号: 529470
• 分子式: C15H19FN4O3
• 平均质量: 322.3347632
• 单一同位素质量: 322.14411871
• SMILES: n1c(noc1C)CCN(C(=O)Nc1c(cc(cc1)OCC)F)C
• Canonical SMILES: CCOc1ccc(c(c1)F)NC(=O)N(CCc1noc(n1)C)C
• InChI: InChI=1S/C15H19FN4O3/c1-4-22-11-5-6-13(12(16)9-11)18-15(21)20(3)8-7-14-17-10(2)23-19-14/h5-6,9H,4,7-8H2,1-3H3,(H,18,21)
• InChIKey: GOGGFVIHJFGZLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.651584
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2201083
• LogD (pH = 7.4): 2.2200851
• Log P: 2.2201087
• 摩尔折射率: 84.6988 cm^3
• 极化性: 30.649775 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.6
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6