3-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-1-(2-fluoro-4-methoxyphenyl)urea

• ChemBase编号: 662627
• 分子式: C17H21FN4O3
• 平均质量: 348.3720432
• 单一同位素质量: 348.15976877
• SMILES: n1c(noc1CNC(=O)Nc1c(cc(cc1)OC)F)C1CCCCC1
• Canonical SMILES: COc1ccc(c(c1)F)NC(=O)NCc1onc(n1)C1CCCCC1
• InChI: InChI=1S/C17H21FN4O3/c1-24-12-7-8-14(13(18)9-12)20-17(23)19-10-15-21-16(22-25-15)11-5-3-2-4-6-11/h7-9,11H,2-6,10H2,1H3,(H2,19,20,23)
• InChIKey: XHUKBRYAMMHEKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.715582
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4198718
• LogD (pH = 7.4): 3.4198518
• Log P: 3.419872
• 摩尔折射率: 91.5563 cm^3
• 极化性: 33.587566 Å^3
• 极化表面积: 89.28 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: 5
• 质子供体: 2
• Log P: 2.52
• LOG S: -3.89
• 极化表面积: 89.28 Å^2
• 可自由旋转的化学键: 5