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

• ChemBase编号: 596460
• 分子式: C16H17N5O2S
• 平均质量: 343.40348
• 单一同位素质量: 343.11029581
• SMILES: n1c(noc1c1ccccc1)CN(C(C(=O)Nc1nccs1)C)C
• Canonical SMILES: CN(C(C(=O)Nc1nccs1)C)Cc1noc(n1)c1ccccc1
• InChI: InChI=1S/C16H17N5O2S/c1-11(14(22)19-16-17-8-9-24-16)21(2)10-13-18-15(23-20-13)12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3,(H,17,19,22)
• InChIKey: RCKKNFDAPQDVIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.581896
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.972178
• LogD (pH = 7.4): 3.056696
• Log P: 3.0581684
• 摩尔折射率: 103.3666 cm^3
• 极化性: 35.05516 Å^3
• 极化表面积: 84.15 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: 1
• Log P: 2.03
• LOG S: -3.43
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 6