2-{1-[6-(3-fluoro-4-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]pyrrolidin-2-yl}-1,3-thiazole

• ChemBase编号: 644519
• 分子式: C20H17FN4O2S2
• 平均质量: 428.5029832
• 单一同位素质量: 428.07769602
• SMILES: c1(n2c(nc(c2)c2cc(c(cc2)OC)F)sc1)C(=O)N1C(c2nccs2)CCC1
• Canonical SMILES: COc1ccc(cc1F)c1cn2c(n1)scc2C(=O)N1CCCC1c1nccs1
• InChI: InChI=1S/C20H17FN4O2S2/c1-27-17-5-4-12(9-13(17)21)14-10-25-16(11-29-20(25)23-14)19(26)24-7-2-3-15(24)18-22-6-8-28-18/h4-6,8-11,15H,2-3,7H2,1H3
• InChIKey: ZIZGUMQRVNBQTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[6-(3-fluoro-4-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]pyrrolidin-2-yl}-1,3-thiazole
• IUPAC传统名: 2-{1-[6-(3-fluoro-4-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]pyrrolidin-2-yl}-1,3-thiazole
• 别名: 6-(3-fluoro-4-methoxyphenyl)-3-{[2-(1,3-thiazol-2-yl)-1-pyrrolidinyl]carbonyl}imidazo[2,1-b][1,3]thiazole

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 2.96
• LOG S: -5.53
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5

JChem

• LogD (pH = 5.5): 3.1017997
• LogD (pH = 7.4): 3.103515
• Log P: 3.1035368
• 摩尔折射率: 120.1398 cm^3
• 极化性: 42.018337 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0