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

• ChemBase编号: 519334
• 分子式: C14H20N4O2S
• 平均质量: 308.3992
• 单一同位素质量: 308.1306969
• SMILES: n1c(onc1C(C)C)C(NC(=O)Cc1sc(nc1C)C)C
• Canonical SMILES: O=C(Cc1sc(nc1C)C)NC(c1onc(n1)C(C)C)C
• InChI: InChI=1S/C14H20N4O2S/c1-7(2)13-17-14(20-18-13)9(4)16-12(19)6-11-8(3)15-10(5)21-11/h7,9H,6H2,1-5H3,(H,16,19)
• InChIKey: LHFIYTMXPGDYNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.080214
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.162344
• LogD (pH = 7.4): 2.164209
• Log P: 2.164241
• 摩尔折射率: 80.9846 cm^3
• 极化性: 30.429192 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: 0.9
• LOG S: -2.22
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 5