N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-2-(2,3,6-trimethylphenoxy)acetamide

• ChemBase编号: 517157
• 分子式: C17H20N4O2S
• 平均质量: 344.4313
• 单一同位素质量: 344.1306969
• SMILES: c12n(nc(s1)C)cc(n2)CNC(=O)COc1c(c(ccc1C)C)C
• Canonical SMILES: O=C(COc1c(C)ccc(c1C)C)NCc1nc2n(c1)nc(s2)C
• InChI: InChI=1S/C17H20N4O2S/c1-10-5-6-11(2)16(12(10)3)23-9-15(22)18-7-14-8-21-17(19-14)24-13(4)20-21/h5-6,8H,7,9H2,1-4H3,(H,18,22)
• InChIKey: HBNYPIQNGATNGE-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)-2-(2,3,6-trimethylphenoxy)acetamide
• IUPAC传统名: N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-2-(2,3,6-trimethylphenoxy)acetamide
• 别名: N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]-2-(2,3,6-trimethylphenoxy)acetamide

理论计算性质

JChem

• LogD (pH = 7.4): 2.988994
• Log P: 2.9890165
• 摩尔折射率: 114.5305 cm^3
• 极化性: 35.18815 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.865609
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.987314

Provided by Chembridge

• Log P: 3.23
• LOG S: -4.47
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1