2-(3-fluoro-4-methylphenyl)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]acetamide

• ChemBase编号: 723639
• 分子式: C16H18FNOS
• 平均质量: 291.3836232
• 单一同位素质量: 291.10931342
• SMILES: c1(c(ccs1)C)CN(C(=O)Cc1cc(c(cc1)C)F)C
• Canonical SMILES: CN(C(=O)Cc1ccc(c(c1)F)C)Cc1sccc1C
• InChI: InChI=1S/C16H18FNOS/c1-11-4-5-13(8-14(11)17)9-16(19)18(3)10-15-12(2)6-7-20-15/h4-8H,9-10H2,1-3H3
• InChIKey: ACOBMLHKACWWNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluoro-4-methylphenyl)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]acetamide
• IUPAC传统名: 2-(3-fluoro-4-methylphenyl)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]acetamide
• 别名: 2-(3-fluoro-4-methylphenyl)-N-methyl-N-[(3-methyl-2-thienyl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.058303
• LogD (pH = 7.4): 4.058303
• Log P: 4.058303
• 摩尔折射率: 80.7825 cm^3
• 极化性: 30.332188 Å^3
• 极化表面积: 20.31 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: 1
• 质子供体: 0
• Log P: 3.42
• LOG S: -4.25
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 4