2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}-1-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethan-1-one

• ChemBase编号: 385148
• 分子式: C16H21N5O2S
• 平均质量: 347.43524
• 单一同位素质量: 347.14159594
• SMILES: n1c(onc1C(C)C)C1N(C(=O)Cc2n3c(=NCC3)sc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)C(C)C)Cc1csc2=NCCn12
• InChI: InChI=1S/C16H21N5O2S/c1-10(2)14-18-15(23-19-14)12-4-3-6-21(12)13(22)8-11-9-24-16-17-5-7-20(11)16/h9-10,12H,3-8H2,1-2H3
• InChIKey: UYGDIZZAOGQPIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}-1-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethan-1-one
• IUPAC传统名: 2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}-1-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone
• 别名: 3-{2-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]-2-oxoethyl}-5,6-dihydroimidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0755777
• LogD (pH = 7.4): 1.6909758
• Log P: 1.7088288
• 摩尔折射率: 94.3489 cm^3
• 极化性: 34.93367 Å^3
• 极化表面积: 74.83 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: 0.32
• LOG S: -3.32
• 极化表面积: 74.83 Å^2
• 可自由旋转的化学键: 4