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

• ChemBase编号: 744480
• 分子式: C14H16FN3OS
• 平均质量: 293.3597432
• 单一同位素质量: 293.09981137
• SMILES: c1(c(nc(s1)NCC)C)C(=O)NCc1c(F)cccc1
• Canonical SMILES: CCNc1nc(c(s1)C(=O)NCc1ccccc1F)C
• InChI: InChI=1S/C14H16FN3OS/c1-3-16-14-18-9(2)12(20-14)13(19)17-8-10-6-4-5-7-11(10)15/h4-7H,3,8H2,1-2H3,(H,16,18)(H,17,19)
• InChIKey: GMYDCZYFRGCKAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.23291
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3509855
• LogD (pH = 7.4): 2.3511732
• Log P: 2.3511758
• 摩尔折射率: 78.8618 cm^3
• 极化性: 28.686712 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: 3.31
• LOG S: -4.68
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 3