1-(2,6-dimethoxypyridin-3-yl)-3-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}urea

• ChemBase编号: 465737
• 分子式: C14H19N5O5
• 平均质量: 337.33116
• 单一同位素质量: 337.13861873
• SMILES: n1c(onc1CCOC)CNC(=O)Nc1c(nc(cc1)OC)OC
• Canonical SMILES: COCCc1noc(n1)CNC(=O)Nc1ccc(nc1OC)OC
• InChI: InChI=1S/C14H19N5O5/c1-21-7-6-10-17-12(24-19-10)8-15-14(20)16-9-4-5-11(22-2)18-13(9)23-3/h4-5H,6-8H2,1-3H3,(H2,15,16,20)
• InChIKey: ICEOWLIQOIWFIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dimethoxypyridin-3-yl)-3-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}urea
• IUPAC传统名: 1-(2,6-dimethoxypyridin-3-yl)-3-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}urea
• 别名: N-(2,6-dimethoxypyridin-3-yl)-N'-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 11.365382
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.0810856
• LogD (pH = 7.4): 1.0810506
• Log P: 1.0810962
• 摩尔折射率: 86.2238 cm^3
• 极化性: 31.529045 Å^3
• 极化表面积: 120.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 0.63
• LOG S: -2.2
• 极化表面积: 120.63 Å^2
• 可自由旋转的化学键: 8