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

• ChemBase编号: 475222
• 分子式: C15H16N6O2S
• 平均质量: 344.39154
• 单一同位素质量: 344.10554478
• SMILES: n1c(noc1CN(C(C(=O)Nc1nccs1)C)C)c1cnccc1
• Canonical SMILES: CN(C(C(=O)Nc1nccs1)C)Cc1onc(n1)c1cccnc1
• InChI: InChI=1S/C15H16N6O2S/c1-10(14(22)19-15-17-6-7-24-15)21(2)9-12-18-13(20-23-12)11-4-3-5-16-8-11/h3-8,10H,9H2,1-2H3,(H,17,19,22)
• InChIKey: RUBDUZJPIVHBJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.581901
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5145682
• LogD (pH = 7.4): 1.8185354
• Log P: 1.8244013
• 摩尔折射率: 101.3355 cm^3
• 极化性: 34.192966 Å^3
• 极化表面积: 97.04 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: 1
• Log P: 0.62
• LOG S: -2.24
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 6