4-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-2,2-dimethylmorpholine

• ChemBase编号: 782674
• 分子式: C15H22FNO3
• 平均质量: 283.3384832
• 单一同位素质量: 283.15837179
• SMILES: c1(c(cc(c(c1)OC)OC)F)CN1CC(OCC1)(C)C
• Canonical SMILES: COc1cc(CN2CCOC(C2)(C)C)c(cc1OC)F
• InChI: InChI=1S/C15H22FNO3/c1-15(2)10-17(5-6-20-15)9-11-7-13(18-3)14(19-4)8-12(11)16/h7-8H,5-6,9-10H2,1-4H3
• InChIKey: LSCBDGIPZLHQTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-2,2-dimethylmorpholine
• IUPAC传统名: 4-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-2,2-dimethylmorpholine
• 别名: 4-(2-fluoro-4,5-dimethoxybenzyl)-2,2-dimethylmorpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6230668
• LogD (pH = 7.4): 2.2047546
• Log P: 2.2206533
• 摩尔折射率: 75.875 cm^3
• 极化性: 29.42166 Å^3
• 极化表面积: 30.93 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: 4
• 质子供体: 0
• Log P: 2.12
• LOG S: -2.07
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 4