2-(2-methyl-1,3-thiazol-4-yl)-1-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethan-1-one

• ChemBase编号: 424280
• 分子式: C15H20N4O2S
• 平均质量: 320.4099
• 单一同位素质量: 320.1306969
• SMILES: n1c(onc1C(C)C)C1N(C(=O)Cc2nc(sc2)C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)C(C)C)Cc1csc(n1)C
• InChI: InChI=1S/C15H20N4O2S/c1-9(2)14-17-15(21-18-14)12-5-4-6-19(12)13(20)7-11-8-22-10(3)16-11/h8-9,12H,4-7H2,1-3H3
• InChIKey: MZCCBDAJPCYMGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1,3-thiazol-4-yl)-1-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethan-1-one
• IUPAC传统名: 1-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
• 别名: 3-isopropyl-5-{1-[(2-methyl-1,3-thiazol-4-yl)acetyl]-2-pyrrolidinyl}-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4365368
• LogD (pH = 7.4): 2.4378886
• Log P: 2.437906
• 摩尔折射率: 83.9261 cm^3
• 极化性: 31.623932 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.82
• LOG S: -2.24
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4