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

• ChemBase编号: 358993
• 分子式: C14H17N5O2S
• 平均质量: 319.38208
• 单一同位素质量: 319.11029581
• SMILES: c12n(nc(s1)C)cc(n2)CCNC(=O)c1cc(no1)C(C)C
• Canonical SMILES: Cc1nn2c(s1)nc(c2)CCNC(=O)c1onc(c1)C(C)C
• InChI: InChI=1S/C14H17N5O2S/c1-8(2)11-6-12(21-18-11)13(20)15-5-4-10-7-19-14(16-10)22-9(3)17-19/h6-8H,4-5H2,1-3H3,(H,15,20)
• InChIKey: TZWMOHGJVTXYIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.448805
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.679127
• LogD (pH = 7.4): 1.6823982
• Log P: 1.6824749
• 摩尔折射率: 103.9271 cm^3
• 极化性: 30.5306 Å^3
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.28
• LOG S: -3.08
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 5