2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)acetamide

• ChemBase编号: 360578
• 分子式: C18H17FN4OS
• 平均质量: 356.4171832
• 单一同位素质量: 356.1107104
• SMILES: c12n(cc(n1)CCNC(=O)Cc1c([nH]c3c1cccc3F)C)ccs2
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cccc2F)NCCc1cn2c(n1)scc2
• InChI: InChI=1S/C18H17FN4OS/c1-11-14(13-3-2-4-15(19)17(13)21-11)9-16(24)20-6-5-12-10-23-7-8-25-18(23)22-12/h2-4,7-8,10,21H,5-6,9H2,1H3,(H,20,24)
• InChIKey: JZVWBAVVNRWIQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)acetamide
• IUPAC传统名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)acetamide
• 别名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-(2-imidazo[2,1-b][1,3]thiazol-6-ylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.3884
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.3123288
• LogD (pH = 7.4): 2.3314657
• Log P: 2.3317156
• 摩尔折射率: 106.7813 cm^3
• 极化性: 36.769928 Å^3
• 极化表面积: 62.19 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: 2
• 质子供体: 2
• Log P: 3.21
• LOG S: -5.65
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5