3-{[6-(4-ethylphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]formamido}-N,2-dimethylpropanamide

• ChemBase编号: 520033
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: n12c(nc(c2)c2ccc(cc2)CC)scc1C(=O)NCC(C(=O)NC)C
• Canonical SMILES: CNC(=O)C(CNC(=O)c1csc2n1cc(n2)c1ccc(cc1)CC)C
• InChI: InChI=1S/C19H22N4O2S/c1-4-13-5-7-14(8-6-13)15-10-23-16(11-26-19(23)22-15)18(25)21-9-12(2)17(24)20-3/h5-8,10-12H,4,9H2,1-3H3,(H,20,24)(H,21,25)
• InChIKey: WRQKWKOZTBULGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[6-(4-ethylphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]formamido}-N,2-dimethylpropanamide
• IUPAC传统名: 3-{[6-(4-ethylphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]formamido}-N,2-dimethylpropanamide
• 别名: 6-(4-ethylphenyl)-N-[2-methyl-3-(methylamino)-3-oxopropyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.846463
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4517057
• LogD (pH = 7.4): 2.453329
• Log P: 2.4533498
• 摩尔折射率: 113.8488 cm^3
• 极化性: 39.784523 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: 3.12
• LOG S: -4.57
• 极化表面积: 75.5 Å^2
• 可自由旋转的化学键: 6