N-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide

• ChemBase编号: 562881
• 分子式: C17H20N4O2S
• 平均质量: 344.4313
• 单一同位素质量: 344.1306969
• SMILES: c1(n2c(nc1C)scc2)C(=O)NCC(N1CCCC1)c1occc1
• Canonical SMILES: O=C(c1c(C)nc2n1ccs2)NCC(c1ccco1)N1CCCC1
• InChI: InChI=1S/C17H20N4O2S/c1-12-15(21-8-10-24-17(21)19-12)16(22)18-11-13(14-5-4-9-23-14)20-6-2-3-7-20/h4-5,8-10,13H,2-3,6-7,11H2,1H3,(H,18,22)
• InChIKey: CVIIGHXSEVSRCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
• IUPAC传统名: N-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
• 别名: N-[2-(2-furyl)-2-pyrrolidin-1-ylethyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.752022
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.979331
• LogD (pH = 7.4): 0.7221133
• Log P: 1.1878672
• 摩尔折射率: 104.1903 cm^3
• 极化性: 34.926373 Å^3
• 极化表面积: 62.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.94
• 极化表面积: 62.78 Å^2
• 可自由旋转的化学键: 5