2-(methylamino)-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1,3-thiazole-4-carboxamide

• ChemBase编号: 738436
• 分子式: C14H14N6O2S
• 平均质量: 330.36496
• 单一同位素质量: 330.08989472
• SMILES: c1(nc(sc1)NC)C(=O)NCCc1nc(no1)c1ncccc1
• Canonical SMILES: CNc1scc(n1)C(=O)NCCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C14H14N6O2S/c1-15-14-18-10(8-23-14)13(21)17-7-5-11-19-12(20-22-11)9-4-2-3-6-16-9/h2-4,6,8H,5,7H2,1H3,(H,15,18)(H,17,21)
• InChIKey: SXQPKUTUCADEJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylamino)-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-(methylamino)-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1,3-thiazole-4-carboxamide
• 别名: 2-(methylamino)-N-[2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.687729
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.6143001
• LogD (pH = 7.4): 1.6143081
• Log P: 1.6143082
• 摩尔折射率: 96.6739 cm^3
• 极化性: 31.802788 Å^3
• 极化表面积: 105.83 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: 6
• 质子供体: 2
• Log P: 0.1
• LOG S: -3.0
• 极化表面积: 105.83 Å^2
• 可自由旋转的化学键: 6