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

• ChemBase编号: 662852
• 分子式: C16H22N4O2S
• 平均质量: 334.43648
• 单一同位素质量: 334.14634696
• SMILES: n1c(onc1C(C)C)C1N(C(=O)Cc2sc(nc2C)C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)C(C)C)Cc1sc(nc1C)C
• InChI: InChI=1S/C16H22N4O2S/c1-9(2)15-18-16(22-19-15)12-6-5-7-20(12)14(21)8-13-10(3)17-11(4)23-13/h9,12H,5-8H2,1-4H3
• InChIKey: HPQPCYRQIWEAPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-1-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-1-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone
• 别名: 5-{1-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-2-pyrrolidinyl}-3-isopropyl-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): 2.4232206
• LogD (pH = 7.4): 2.4250934
• Log P: 2.4251173
• 摩尔折射率: 88.6737 cm^3
• 极化性: 33.373596 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: 1.28
• LOG S: -2.73
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4