3-{1-[6-(2-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-N-methylformamido}-N-methylbutanamide

• ChemBase编号: 353335
• 分子式: C19H22N4O3S
• 平均质量: 386.46798
• 单一同位素质量: 386.14126158
• SMILES: c1(n2c(nc(c2)c2c(OC)cccc2)sc1)C(=O)N(C(CC(=O)NC)C)C
• Canonical SMILES: CNC(=O)CC(N(C(=O)c1csc2n1cc(n2)c1ccccc1OC)C)C
• InChI: InChI=1S/C19H22N4O3S/c1-12(9-17(24)20-2)22(3)18(25)15-11-27-19-21-14(10-23(15)19)13-7-5-6-8-16(13)26-4/h5-8,10-12H,9H2,1-4H3,(H,20,24)
• InChIKey: INJDDTWCHHNUKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.461966
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4336612
• LogD (pH = 7.4): 1.434937
• Log P: 1.4349532
• 摩尔折射率: 115.4108 cm^3
• 极化性: 40.556343 Å^3
• 极化表面积: 75.94 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: 4
• 质子供体: 1
• Log P: 1.37
• LOG S: -3.19
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6