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

• ChemBase编号: 725425
• 分子式: C20H24N4O2S
• 平均质量: 384.49516
• 单一同位素质量: 384.16199703
• SMILES: c1(n2c(nc(c2)c2ccc(cc2)CC)sc1)C(=O)N(C(C(=O)NC)(C)C)C
• Canonical SMILES: CNC(=O)C(N(C(=O)c1csc2n1cc(n2)c1ccc(cc1)CC)C)(C)C
• InChI: InChI=1S/C20H24N4O2S/c1-6-13-7-9-14(10-8-13)15-11-24-16(12-27-19(24)22-15)17(25)23(5)20(2,3)18(26)21-4/h7-12H,6H2,1-5H3,(H,21,26)
• InChIKey: OAMHQSCJQGEXRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[6-(4-ethylphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-N-methylformamido}-N,2-dimethylpropanamide
• IUPAC传统名: 2-{1-[6-(4-ethylphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-N-methylformamido}-N,2-dimethylpropanamide
• 别名: N-[1,1-dimethyl-2-(methylamino)-2-oxoethyl]-6-(4-ethylphenyl)-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.061046
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8969607
• LogD (pH = 7.4): 2.8985367
• Log P: 2.898557
• 摩尔折射率: 118.6788 cm^3
• 极化性: 41.62457 Å^3
• 极化表面积: 66.71 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: 3
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.46
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 5