2-(4-fluoro-2-methylphenyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)acetamide

• ChemBase编号: 583376
• 分子式: C14H15FN2OS
• 平均质量: 278.3451032
• 单一同位素质量: 278.08891233
• SMILES: C(=O)(N(Cc1nccs1)C)Cc1c(cc(cc1)F)C
• Canonical SMILES: Fc1ccc(c(c1)C)CC(=O)N(Cc1nccs1)C
• InChI: InChI=1S/C14H15FN2OS/c1-10-7-12(15)4-3-11(10)8-14(18)17(2)9-13-16-5-6-19-13/h3-7H,8-9H2,1-2H3
• InChIKey: NOIWJJHPFLLHEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluoro-2-methylphenyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)acetamide
• IUPAC传统名: 2-(4-fluoro-2-methylphenyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)acetamide
• 别名: 2-(4-fluoro-2-methylphenyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3637655
• LogD (pH = 7.4): 2.363957
• Log P: 2.3639593
• 摩尔折射率: 73.3868 cm^3
• 极化性: 27.731695 Å^3
• 极化表面积: 33.2 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: 2
• 质子供体: 0
• Log P: 2.6
• LOG S: -3.45
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4