2-(2,6-difluorophenyl)-N-[(3-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)acetamide

• ChemBase编号: 359412
• 分子式: C19H19F2NO2
• 平均质量: 331.3564664
• 单一同位素质量: 331.13838529
• SMILES: c1(CC(=O)N(Cc2cc(OC)ccc2)CC=C)c(F)cccc1F
• Canonical SMILES: C=CCN(C(=O)Cc1c(F)cccc1F)Cc1cccc(c1)OC
• InChI: InChI=1S/C19H19F2NO2/c1-3-10-22(13-14-6-4-7-15(11-14)24-2)19(23)12-16-17(20)8-5-9-18(16)21/h3-9,11H,1,10,12-13H2,2H3
• InChIKey: XMMGHVTZVCXRTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,6-difluorophenyl)-N-[(3-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)acetamide
• IUPAC传统名: 2-(2,6-difluorophenyl)-N-[(3-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)acetamide
• 别名: N-allyl-2-(2,6-difluorophenyl)-N-(3-methoxybenzyl)acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8348591
• LogD (pH = 7.4): 3.8348591
• Log P: 3.8348591
• 摩尔折射率: 89.6525 cm^3
• 极化性: 33.78108 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.63
• LOG S: -4.72
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 7