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

• ChemBase编号: 840034
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: n1c(onc1c1ccccc1)C1N(C(=O)Cc2sc(nc2C)C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccccc1)Cc1sc(nc1C)C
• InChI: InChI=1S/C19H20N4O2S/c1-12-16(26-13(2)20-12)11-17(24)23-10-6-9-15(23)19-21-18(22-25-19)14-7-4-3-5-8-14/h3-5,7-8,15H,6,9-11H2,1-2H3
• InChIKey: KUGMYZFNYQPSRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-1-[2-(3-phenyl-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-phenyl-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-phenyl-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): 3.0809288
• LogD (pH = 7.4): 3.0828016
• Log P: 3.0828254
• 摩尔折射率: 110.259 cm^3
• 极化性: 38.148632 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: 2.91
• LOG S: -4.37
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4