2-(3-cyclopropanecarbonyl-1H-indol-1-yl)-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}acetamide

• ChemBase编号: 624575
• 分子式: C20H20N4O2S
• 平均质量: 380.4634
• 单一同位素质量: 380.1306969
• SMILES: c1(cn(c2c1cccc2)CC(=O)NCc1nc2n(c1)CCS2)C(=O)C1CC1
• Canonical SMILES: O=C(Cn1cc(c2c1cccc2)C(=O)C1CC1)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C20H20N4O2S/c25-18(21-9-14-10-23-7-8-27-20(23)22-14)12-24-11-16(19(26)13-5-6-13)15-3-1-2-4-17(15)24/h1-4,10-11,13H,5-9,12H2,(H,21,25)
• InChIKey: PYPQFGDWCOSZIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-cyclopropanecarbonyl-1H-indol-1-yl)-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}acetamide
• IUPAC传统名: 2-(3-cyclopropanecarbonylindol-1-yl)-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}acetamide
• 别名: 2-[3-(cyclopropylcarbonyl)-1H-indol-1-yl]-N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.390557
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2781937
• LogD (pH = 7.4): 2.3196945
• Log P: 2.3202522
• 摩尔折射率: 105.055 cm^3
• 极化性: 41.30269 Å^3
• 极化表面积: 68.92 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: 1
• Log P: 0.53
• LOG S: -2.43
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 6