2-ethyl-4-methyl-N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-1,3-oxazole-5-carboxamide

• ChemBase编号: 601385
• 分子式: C13H15N5O2S
• 平均质量: 305.3555
• 单一同位素质量: 305.09464575
• SMILES: c12n(nc(s1)C)cc(n2)CNC(=O)c1c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)NCc1cn2c(n1)sc(n2)C)C
• InChI: InChI=1S/C13H15N5O2S/c1-4-10-15-7(2)11(20-10)12(19)14-5-9-6-18-13(16-9)21-8(3)17-18/h6H,4-5H2,1-3H3,(H,14,19)
• InChIKey: ALVYMISISZYOOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-methyl-N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-1,3-oxazole-5-carboxamide
• IUPAC传统名: 2-ethyl-4-methyl-N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-1,3-oxazole-5-carboxamide
• 别名: 2-ethyl-4-methyl-N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.729999
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.60118175
• LogD (pH = 7.4): 0.60286486
• Log P: 0.60288656
• 摩尔折射率: 98.3613 cm^3
• 极化性: 28.635088 Å^3
• 极化表面积: 85.32 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: 5
• 质子供体: 1
• Log P: 1.52
• LOG S: -2.73
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 4