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

• ChemBase编号: 377982
• 分子式: C16H19N5O2S
• 平均质量: 345.41936
• 单一同位素质量: 345.12594587
• SMILES: n1c(onc1C(C)C)C1N(C(=O)Cc2nc3n(c2)ccs3)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)C(C)C)Cc1cn2c(n1)scc2
• InChI: InChI=1S/C16H19N5O2S/c1-10(2)14-18-15(23-19-14)12-4-3-5-21(12)13(22)8-11-9-20-6-7-24-16(20)17-11/h6-7,9-10,12H,3-5,8H2,1-2H3
• InChIKey: IGPCIPJXPXZYDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5396893
• LogD (pH = 7.4): 2.5528476
• Log P: 2.553018
• 摩尔折射率: 101.7314 cm^3
• 极化性: 33.744267 Å^3
• 极化表面积: 76.53 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: 1.99
• LOG S: -3.42
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 4