2-hydroxy-N-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}propanamide

• ChemBase编号: 509060
• 分子式: C12H14N4O3
• 平均质量: 262.26456
• 单一同位素质量: 262.10659033
• SMILES: n1c(noc1CN(C(=O)C(O)C)C)c1ccncc1
• Canonical SMILES: CC(C(=O)N(Cc1onc(n1)c1ccncc1)C)O
• InChI: InChI=1S/C12H14N4O3/c1-8(17)12(18)16(2)7-10-14-11(15-19-10)9-3-5-13-6-4-9/h3-6,8,17H,7H2,1-2H3
• InChIKey: DTDZOBVBIMTQQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}propanamide
• IUPAC传统名: 2-hydroxy-N-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}propanamide
• 别名: 2-hydroxy-N-methyl-N-{[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.473678
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.048150353
• LogD (pH = 7.4): 0.04869211
• Log P: 0.048699394
• 摩尔折射率: 78.2653 cm^3
• 极化性: 25.914907 Å^3
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.05
• LOG S: -2.47
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 4