N-(4-fluoro-2-methylphenyl)-2-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}formamido)acetamide

• ChemBase编号: 424259
• 分子式: C16H15FN4O2S
• 平均质量: 346.3793032
• 单一同位素质量: 346.08997496
• SMILES: c1(n2c(nc1C)scc2)C(=O)NCC(=O)Nc1c(cc(cc1)F)C
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CNC(=O)c1c(C)nc2n1ccs2
• InChI: InChI=1S/C16H15FN4O2S/c1-9-7-11(17)3-4-12(9)20-13(22)8-18-15(23)14-10(2)19-16-21(14)5-6-24-16/h3-7H,8H2,1-2H3,(H,18,23)(H,20,22)
• InChIKey: VWJGQDMCTZQRNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluoro-2-methylphenyl)-2-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}formamido)acetamide
• IUPAC传统名: N-(4-fluoro-2-methylphenyl)-2-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}formamido)acetamide
• 别名: N-{2-[(4-fluoro-2-methylphenyl)amino]-2-oxoethyl}-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.720357
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4864961
• LogD (pH = 7.4): 1.487336
• Log P: 1.4873469
• 摩尔折射率: 101.576 cm^3
• 极化性: 32.61339 Å^3
• 极化表面积: 75.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.65
• LOG S: -4.84
• 极化表面积: 75.5 Å^2
• 可自由旋转的化学键: 4