4-[(2,3-difluoro-6-methoxyphenyl)methyl]-2,2-dimethylmorpholine

• ChemBase编号: 617875
• 分子式: C14H19F2NO2
• 平均质量: 271.3029664
• 单一同位素质量: 271.13838529
• SMILES: c1(c(c(ccc1OC)F)F)CN1CC(OCC1)(C)C
• Canonical SMILES: COc1ccc(c(c1CN1CCOC(C1)(C)C)F)F
• InChI: InChI=1S/C14H19F2NO2/c1-14(2)9-17(6-7-19-14)8-10-12(18-3)5-4-11(15)13(10)16/h4-5H,6-9H2,1-3H3
• InChIKey: NTBNMSMWNBLSJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,3-difluoro-6-methoxyphenyl)methyl]-2,2-dimethylmorpholine
• IUPAC传统名: 4-[(2,3-difluoro-6-methoxyphenyl)methyl]-2,2-dimethylmorpholine
• 别名: 4-(2,3-difluoro-6-methoxybenzyl)-2,2-dimethylmorpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.22395
• LogD (pH = 7.4): 2.5156894
• Log P: 2.5210264
• 摩尔折射率: 69.6282 cm^3
• 极化性: 26.605034 Å^3
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.26
• LOG S: -2.1
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 3