N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase编号: 712934
• 分子式: C15H14N6O2S2
• 平均质量: 374.44066
• 单一同位素质量: 374.06196572
• SMILES: c12n(nc(s1)C)cc(n2)CNC(=O)CCc1oc(nn1)c1cscc1
• Canonical SMILES: O=C(NCc1cn2c(n1)sc(n2)C)CCc1nnc(o1)c1cscc1
• InChI: InChI=1S/C15H14N6O2S2/c1-9-20-21-7-11(17-15(21)25-9)6-16-12(22)2-3-13-18-19-14(23-13)10-4-5-24-8-10/h4-5,7-8H,2-3,6H2,1H3,(H,16,22)
• InChIKey: CEQGWCDJURFSOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.34512
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8613146
• LogD (pH = 7.4): 0.86299825
• Log P: 0.86301976
• 摩尔折射率: 125.3261 cm^3
• 极化性: 35.2339 Å^3
• 极化表面积: 98.21 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: 0.24
• LOG S: -4.79
• 极化表面积: 98.21 Å^2
• 可自由旋转的化学键: 6