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

• ChemBase编号: 409510
• 分子式: C16H19FN2OS
• 平均质量: 306.3982632
• 单一同位素质量: 306.12021246
• SMILES: C(=O)(Cc1c(ccc(c1)F)C)N(CCc1c(ncs1)C)C
• Canonical SMILES: Fc1ccc(c(c1)CC(=O)N(CCc1scnc1C)C)C
• InChI: InChI=1S/C16H19FN2OS/c1-11-4-5-14(17)8-13(11)9-16(20)19(3)7-6-15-12(2)18-10-21-15/h4-5,8,10H,6-7,9H2,1-3H3
• InChIKey: OZWQSYVBONBNPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8429358
• LogD (pH = 7.4): 2.8432596
• Log P: 2.8432636
• 摩尔折射率: 83.3008 cm^3
• 极化性: 31.314495 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: 2.35
• LOG S: -3.44
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5