N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 674536
• 分子式: C17H20N4O3S
• 平均质量: 360.4307
• 单一同位素质量: 360.12561152
• SMILES: c1(nc2n(c1)ccs2)C(=O)NCC(c1oc(cc1)C)N1CCOCC1
• Canonical SMILES: Cc1ccc(o1)C(N1CCOCC1)CNC(=O)c1cn2c(n1)scc2
• InChI: InChI=1S/C17H20N4O3S/c1-12-2-3-15(24-12)14(20-4-7-23-8-5-20)10-18-16(22)13-11-21-6-9-25-17(21)19-13/h2-3,6,9,11,14H,4-5,7-8,10H2,1H3,(H,18,22)
• InChIKey: LISJROJFXMSCRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-[2-(5-methyl-2-furyl)-2-(4-morpholinyl)ethyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.233236
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8055296
• LogD (pH = 7.4): 1.0923953
• Log P: 1.0976096
• 摩尔折射率: 106.0325 cm^3
• 极化性: 35.657116 Å^3
• 极化表面积: 72.01 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: 5
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.19
• 极化表面积: 72.01 Å^2
• 可自由旋转的化学键: 5