N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-N'-(2,4,6-trimethylphenyl)butanediamide

• ChemBase编号: 529474
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: c12nc(cn1ccs2)CNC(=O)CCC(=O)Nc1c(cc(cc1C)C)C
• Canonical SMILES: O=C(NCc1cn2c(n1)scc2)CCC(=O)Nc1c(C)cc(cc1C)C
• InChI: InChI=1S/C19H22N4O2S/c1-12-8-13(2)18(14(3)9-12)22-17(25)5-4-16(24)20-10-15-11-23-6-7-26-19(23)21-15/h6-9,11H,4-5,10H2,1-3H3,(H,20,24)(H,22,25)
• InChIKey: XIXIEXKJNMNANS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-N'-(2,4,6-trimethylphenyl)butanediamide
• IUPAC传统名: N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-N'-(2,4,6-trimethylphenyl)succinamide
• 别名: N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-N'-mesitylsuccinamide

理论计算性质

JChem

• Acid pKa: 14.694668
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6088352
• LogD (pH = 7.4): 2.61864
• Log P: 2.6187665
• 摩尔折射率: 115.2016 cm^3
• 极化性: 38.491703 Å^3
• 极化表面积: 75.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.42
• LOG S: -3.11
• 极化表面积: 75.5 Å^2
• 可自由旋转的化学键: 6