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

• ChemBase编号: 416839
• 分子式: C15H17FN4O2S
• 平均质量: 336.3844832
• 单一同位素质量: 336.10562502
• SMILES: c1(c(nc(s1)NC)C)C(=O)NCC(=O)Nc1c(cc(cc1)C)F
• Canonical SMILES: CNc1nc(c(s1)C(=O)NCC(=O)Nc1ccc(cc1F)C)C
• InChI: InChI=1S/C15H17FN4O2S/c1-8-4-5-11(10(16)6-8)20-12(21)7-18-14(22)13-9(2)19-15(17-3)23-13/h4-6H,7H2,1-3H3,(H,17,19)(H,18,22)(H,20,21)
• InChIKey: BPTMIRLEAZJUSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.682291
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.6954046
• LogD (pH = 7.4): 1.6955771
• Log P: 1.6956012
• 摩尔折射率: 88.9037 cm^3
• 极化性: 31.729195 Å^3
• 极化表面积: 83.12 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: 3
• 质子供体: 3
• Log P: 0.96
• LOG S: -2.47
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 5