6-(3-fluoro-4-methoxyphenyl)-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 404326
• 分子式: C22H20FN3O2S
• 平均质量: 409.4765032
• 单一同位素质量: 409.12602612
• SMILES: n12c(C(=O)N(CCc3ccccc3)C)csc1nc(c2)c1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)c1cn2c(n1)scc2C(=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C22H20FN3O2S/c1-25(11-10-15-6-4-3-5-7-15)21(27)19-14-29-22-24-18(13-26(19)22)16-8-9-20(28-2)17(23)12-16/h3-9,12-14H,10-11H2,1-2H3
• InChIKey: LEXOQODOFKXIDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-fluoro-4-methoxyphenyl)-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(3-fluoro-4-methoxyphenyl)-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(3-fluoro-4-methoxyphenyl)-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0408955
• LogD (pH = 7.4): 4.0424647
• Log P: 4.0424848
• 摩尔折射率: 123.0731 cm^3
• 极化性: 43.05436 Å^3
• 极化表面积: 46.84 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: 0
• Log P: 3.9
• LOG S: -6.16
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5