2-(ethylamino)-4-methyl-N-[(2,3,6-trifluorophenyl)methyl]-1,3-thiazole-5-carboxamide

• ChemBase编号: 737205
• 分子式: C14H14F3N3OS
• 平均质量: 329.3406696
• 单一同位素质量: 329.08096774
• SMILES: c1(c(nc(s1)NCC)C)C(=O)NCc1c(c(ccc1F)F)F
• Canonical SMILES: CCNc1sc(c(n1)C)C(=O)NCc1c(F)ccc(c1F)F
• InChI: InChI=1S/C14H14F3N3OS/c1-3-18-14-20-7(2)12(22-14)13(21)19-6-8-9(15)4-5-10(16)11(8)17/h4-5H,3,6H2,1-2H3,(H,18,20)(H,19,21)
• InChIKey: YFDIBJFTMNLBAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-4-methyl-N-[(2,3,6-trifluorophenyl)methyl]-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-4-methyl-N-[(2,3,6-trifluorophenyl)methyl]-1,3-thiazole-5-carboxamide
• 别名: 2-(ethylamino)-4-methyl-N-(2,3,6-trifluorobenzyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.498563
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6363895
• LogD (pH = 7.4): 2.636574
• Log P: 2.6365795
• 摩尔折射率: 79.2946 cm^3
• 极化性: 28.272625 Å^3
• 极化表面积: 54.02 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: 2
• 质子供体: 2
• Log P: 3.53
• LOG S: -5.19
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 3