2-{1-[6-(3-fluoro-4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-N-methylformamido}-N,2-dimethylpropanamide

• ChemBase编号: 524094
• 分子式: C19H21FN4O3S
• 平均质量: 404.4584432
• 单一同位素质量: 404.13183977
• SMILES: c1(n2c(nc(c2)c2cc(c(cc2)OC)F)sc1)C(=O)N(C(C(=O)NC)(C)C)C
• Canonical SMILES: CNC(=O)C(N(C(=O)c1csc2n1cc(n2)c1ccc(c(c1)F)OC)C)(C)C
• InChI: InChI=1S/C19H21FN4O3S/c1-19(2,17(26)21-3)23(4)16(25)14-10-28-18-22-13(9-24(14)18)11-6-7-15(27-5)12(20)8-11/h6-10H,1-5H3,(H,21,26)
• InChIKey: JWTMHWUUEPAHKF-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]thiazol-3-yl]-N-methylformamido}-N,2-dimethylpropanamide
• IUPAC传统名: 2-{1-[6-(3-fluoro-4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-N-methylformamido}-N,2-dimethylpropanamide
• 别名: N-[1,1-dimethyl-2-(methylamino)-2-oxoethyl]-6-(3-fluoro-4-methoxyphenyl)-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• 极化性: 40.260998 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.986825
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9240258
• LogD (pH = 7.4): 1.9255778
• Log P: 1.9255975
• 摩尔折射率: 115.7162 cm^3

Provided by Chembridge

• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.58