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

• ChemBase编号: 852180
• 分子式: C15H16N6O2S
• 平均质量: 344.39154
• 单一同位素质量: 344.10554478
• SMILES: n1c(noc1CN(CCC(=O)Nc1nccs1)C)c1ccncc1
• Canonical SMILES: CN(Cc1onc(n1)c1ccncc1)CCC(=O)Nc1nccs1
• InChI: InChI=1S/C15H16N6O2S/c1-21(8-4-12(22)18-15-17-7-9-24-15)10-13-19-14(20-23-13)11-2-5-16-6-3-11/h2-3,5-7,9H,4,8,10H2,1H3,(H,17,18,22)
• InChIKey: GHYPVUJCIWDLMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.769062
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.28081948
• LogD (pH = 7.4): 1.2499324
• Log P: 1.4906858
• 摩尔折射率: 101.541 cm^3
• 极化性: 34.191452 Å^3
• 极化表面积: 97.04 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: 7
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.25
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 7