2-{4-[(2-fluoro-4,5-dimethoxyphenyl)methyl]phenoxy}-N-methylacetamide

• ChemBase编号: 331333
• 分子式: C18H20FNO4
• 平均质量: 333.3541032
• 单一同位素质量: 333.13763635
• SMILES: c1(c(cc(c(c1)OC)OC)F)Cc1ccc(OCC(=O)NC)cc1
• Canonical SMILES: CNC(=O)COc1ccc(cc1)Cc1cc(OC)c(cc1F)OC
• InChI: InChI=1S/C18H20FNO4/c1-20-18(21)11-24-14-6-4-12(5-7-14)8-13-9-16(22-2)17(23-3)10-15(13)19/h4-7,9-10H,8,11H2,1-3H3,(H,20,21)
• InChIKey: YSQVYJQLBRPQRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-fluoro-4,5-dimethoxyphenyl)methyl]phenoxy}-N-methylacetamide
• IUPAC传统名: 2-{4-[(2-fluoro-4,5-dimethoxyphenyl)methyl]phenoxy}-N-methylacetamide
• 别名: 2-[4-(2-fluoro-4,5-dimethoxybenzyl)phenoxy]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.631854
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6294448
• LogD (pH = 7.4): 2.6294448
• Log P: 2.6294448
• 摩尔折射率: 88.2047 cm^3
• 极化性: 33.824783 Å^3
• 极化表面积: 56.79 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: 4
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.12
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 7