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

• ChemBase编号: 709904
• 分子式: C17H23N7O2S
• 平均质量: 389.47522
• 单一同位素质量: 389.16339401
• SMILES: c12n(nc(s1)C)cc(n2)CNC(=O)c1noc(c1)CN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)Cc1onc(c1)C(=O)NCc1cn2c(n1)sc(n2)C
• InChI: InChI=1S/C17H23N7O2S/c1-3-22-4-6-23(7-5-22)11-14-8-15(21-26-14)16(25)18-9-13-10-24-17(19-13)27-12(2)20-24/h8,10H,3-7,9,11H2,1-2H3,(H,18,25)
• InChIKey: HENDAWVKDIHOBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.01356
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6780802
• LogD (pH = 7.4): 0.05467854
• Log P: 0.6017444
• 摩尔折射率: 124.4042 cm^3
• 极化性: 38.429 Å^3
• 极化表面积: 91.8 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: -1.55
• LOG S: -2.03
• 极化表面积: 91.8 Å^2
• 可自由旋转的化学键: 6