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

• ChemBase编号: 694976
• 分子式: C13H17N5O5
• 平均质量: 323.30458
• 单一同位素质量: 323.12296867
• SMILES: c1(nonc1C)OCCNC(=O)Nc1c(nc(cc1)OC)OC
• Canonical SMILES: COc1nc(OC)ccc1NC(=O)NCCOc1nonc1C
• InChI: InChI=1S/C13H17N5O5/c1-8-11(18-23-17-8)22-7-6-14-13(19)15-9-4-5-10(20-2)16-12(9)21-3/h4-5H,6-7H2,1-3H3,(H2,14,15,19)
• InChIKey: BFVYVFRUKJOMBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.390007
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.71569896
• LogD (pH = 7.4): 0.71566707
• Log P: 0.7157094
• 摩尔折射率: 81.7187 cm^3
• 极化性: 29.706022 Å^3
• 极化表面积: 120.63 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: 8
• 质子供体: 2
• Log P: 1.31
• LOG S: -2.68
• 极化表面积: 120.63 Å^2
• 可自由旋转的化学键: 7