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

• ChemBase编号: 789181
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: c12n(nc(s1)C)cc(n2)CCNC(=O)c1cc(OCC(=C)C)ccc1
• Canonical SMILES: CC(=C)COc1cccc(c1)C(=O)NCCc1cn2c(n1)sc(n2)C
• InChI: InChI=1S/C18H20N4O2S/c1-12(2)11-24-16-6-4-5-14(9-16)17(23)19-8-7-15-10-22-18(20-15)25-13(3)21-22/h4-6,9-10H,1,7-8,11H2,2-3H3,(H,19,23)
• InChIKey: RMSXOEJEWGGDID-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-[(2-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC传统名: N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-3-[(2-methylprop-2-en-1-yl)oxy]benzamide
• 别名: N-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 14.595296
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8366191
• LogD (pH = 7.4): 2.8399334
• Log P: 2.8399758
• 摩尔折射率: 118.7226 cm^3
• 极化性: 36.7881 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.42
• LOG S: -4.72
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 7