1-(2,3-difluorophenyl)-3-{1-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]ethyl}urea

• ChemBase编号: 416198
• 分子式: C14H16F2N4O3
• 平均质量: 326.2986464
• 单一同位素质量: 326.11904683
• SMILES: n1c(onc1CCOC)C(NC(=O)Nc1c(c(F)ccc1)F)C
• Canonical SMILES: CC(c1nc(no1)CCOC)NC(=O)Nc1cccc(c1F)F
• InChI: InChI=1S/C14H16F2N4O3/c1-8(13-19-11(20-23-13)6-7-22-2)17-14(21)18-10-5-3-4-9(15)12(10)16/h3-5,8H,6-7H2,1-2H3,(H2,17,18,21)
• InChIKey: OBPIEPSQMCIVOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-difluorophenyl)-3-{1-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]ethyl}urea
• IUPAC传统名: 1-(2,3-difluorophenyl)-3-{1-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]ethyl}urea
• 别名: N-(2,3-difluorophenyl)-N'-{1-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]ethyl}urea

理论计算性质

JChem

• Acid pKa: 11.267098
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2727177
• LogD (pH = 7.4): 2.2726617
• Log P: 2.2727184
• 摩尔折射率: 79.754 cm^3
• 极化性: 28.647743 Å^3
• 极化表面积: 89.28 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: 2
• Log P: 1.52
• LOG S: -2.88
• 极化表面积: 89.28 Å^2
• 可自由旋转的化学键: 6