2-(dimethyl-1,3-thiazol-4-yl)-N-{1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl}acetamide

• ChemBase编号: 468311
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: n1c(noc1C(NC(=O)Cc1nc(sc1C)C)C)c1c(C)cccc1
• Canonical SMILES: O=C(Cc1nc(sc1C)C)NC(c1onc(n1)c1ccccc1C)C
• InChI: InChI=1S/C18H20N4O2S/c1-10-7-5-6-8-14(10)17-21-18(24-22-17)11(2)19-16(23)9-15-12(3)25-13(4)20-15/h5-8,11H,9H2,1-4H3,(H,19,23)
• InChIKey: FLGQYUADSRJCQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-4-yl)-N-{1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl}acetamide
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-4-yl)-N-{1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl}acetamide
• 别名: 2-(2,5-dimethyl-1,3-thiazol-4-yl)-N-{1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.366108
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0027504
• LogD (pH = 7.4): 4.0078783
• Log P: 4.0079484
• 摩尔折射率: 107.9198 cm^3
• 极化性: 36.959965 Å^3
• 极化表面积: 80.91 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: 2.99
• LOG S: -4.35
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 5