N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-3-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase编号: 823279
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: c12n(nc(s1)C)cc(n2)CNC(=O)c1cc(OCC(=C)C)ccc1
• Canonical SMILES: CC(=C)COc1cccc(c1)C(=O)NCc1cn2c(n1)sc(n2)C
• InChI: InChI=1S/C17H18N4O2S/c1-11(2)10-23-15-6-4-5-13(7-15)16(22)18-8-14-9-21-17(19-14)24-12(3)20-21/h4-7,9H,1,8,10H2,2-3H3,(H,18,22)
• InChIKey: GJDGQANXTKXLDJ-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-[(2-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC传统名: N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-3-[(2-methylprop-2-en-1-yl)oxy]benzamide
• 别名: N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 14.35965
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6012557
• LogD (pH = 7.4): 2.6029415
• Log P: 2.6029632
• 摩尔折射率: 114.0232 cm^3
• 极化性: 34.951977 Å^3
• 极化表面积: 68.52 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: 4
• 质子供体: 1
• Log P: 3.29
• LOG S: -4.5
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6