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

• ChemBase编号: 512409
• 分子式: C13H17N5O4
• 平均质量: 307.30518
• 单一同位素质量: 307.12805405
• SMILES: n1nc(oc1CNC(=O)Nc1c(nc(cc1)OC)OC)CC
• Canonical SMILES: COc1nc(OC)ccc1NC(=O)NCc1nnc(o1)CC
• InChI: InChI=1S/C13H17N5O4/c1-4-9-17-18-11(22-9)7-14-13(19)15-8-5-6-10(20-2)16-12(8)21-3/h5-6H,4,7H2,1-3H3,(H2,14,15,19)
• InChIKey: KUHGYXABPOIKHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.365432
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.35965618
• LogD (pH = 7.4): 0.35962188
• Log P: 0.35966668
• 摩尔折射率: 79.8237 cm^3
• 极化性: 28.957014 Å^3
• 极化表面积: 111.4 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: 7
• 质子供体: 2
• Log P: 1.15
• LOG S: -2.42
• 极化表面积: 111.4 Å^2
• 可自由旋转的化学键: 6