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

• ChemBase编号: 329331
• 分子式: C14H15F2N3OS
• 平均质量: 311.3502064
• 单一同位素质量: 311.09038956
• SMILES: c1(c(nc(s1)NCC)C)C(=O)NCc1cc(c(cc1)F)F
• Canonical SMILES: CCNc1nc(c(s1)C(=O)NCc1ccc(c(c1)F)F)C
• InChI: InChI=1S/C14H15F2N3OS/c1-3-17-14-19-8(2)12(21-14)13(20)18-7-9-4-5-10(15)11(16)6-9/h4-6H,3,7H2,1-2H3,(H,17,19)(H,18,20)
• InChIKey: OJSXTPYVGZAFEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.297985
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4936874
• LogD (pH = 7.4): 2.4938753
• Log P: 2.4938776
• 摩尔折射率: 79.0782 cm^3
• 极化性: 28.455938 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: 3.38
• LOG S: -5.1
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 3