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

• ChemBase编号: 733615
• 分子式: C17H21FN2OS
• 平均质量: 320.4248432
• 单一同位素质量: 320.13586252
• SMILES: n1c(scc1CN(C(=O)Cc1c(ccc(c1)F)C)C)C(C)C
• Canonical SMILES: Fc1ccc(c(c1)CC(=O)N(Cc1csc(n1)C(C)C)C)C
• InChI: InChI=1S/C17H21FN2OS/c1-11(2)17-19-15(10-22-17)9-20(4)16(21)8-13-7-14(18)6-5-12(13)3/h5-7,10-11H,8-9H2,1-4H3
• InChIKey: DOPWUGKJAAYBAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-fluoro-2-methylphenyl)-N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• IUPAC传统名: 2-(5-fluoro-2-methylphenyl)-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methylacetamide
• 别名: 2-(5-fluoro-2-methylphenyl)-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methylacetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7382572
• LogD (pH = 7.4): 3.7388442
• Log P: 3.7388515
• 摩尔折射率: 87.1797 cm^3
• 极化性: 33.14941 Å^3
• 极化表面积: 33.2 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: 0
• Log P: 3.05
• LOG S: -4.14
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5