2-(4-fluoro-2-methylphenyl)-N-[1-(2-methoxyphenyl)ethyl]-N-methylacetamide

• ChemBase编号: 519586
• 分子式: C19H22FNO2
• 平均质量: 315.3818832
• 单一同位素质量: 315.16345717
• SMILES: C(=O)(N(C(c1c(OC)cccc1)C)C)Cc1c(cc(cc1)F)C
• Canonical SMILES: COc1ccccc1C(N(C(=O)Cc1ccc(cc1C)F)C)C
• InChI: InChI=1S/C19H22FNO2/c1-13-11-16(20)10-9-15(13)12-19(22)21(3)14(2)17-7-5-6-8-18(17)23-4/h5-11,14H,12H2,1-4H3
• InChIKey: HISSEKHENQBDKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluoro-2-methylphenyl)-N-[1-(2-methoxyphenyl)ethyl]-N-methylacetamide
• IUPAC传统名: 2-(4-fluoro-2-methylphenyl)-N-[1-(2-methoxyphenyl)ethyl]-N-methylacetamide
• 别名: 2-(4-fluoro-2-methylphenyl)-N-[1-(2-methoxyphenyl)ethyl]-N-methylacetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8909037
• LogD (pH = 7.4): 3.8909037
• Log P: 3.8909037
• 摩尔折射率: 89.7334 cm^3
• 极化性: 34.264286 Å^3
• 极化表面积: 29.54 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: 3.55
• LOG S: -4.53
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5