4-{1-[(2,3-difluoro-6-methoxyphenyl)methyl]azetidin-3-yl}morpholine

• ChemBase编号: 485630
• 分子式: C15H20F2N2O2
• 平均质量: 298.3283064
• 单一同位素质量: 298.14928433
• SMILES: c1(c(c(ccc1OC)F)F)CN1CC(N2CCOCC2)C1
• Canonical SMILES: COc1ccc(c(c1CN1CC(C1)N1CCOCC1)F)F
• InChI: InChI=1S/C15H20F2N2O2/c1-20-14-3-2-13(16)15(17)12(14)10-18-8-11(9-18)19-4-6-21-7-5-19/h2-3,11H,4-10H2,1H3
• InChIKey: RJLJUPJPQBIRQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(2,3-difluoro-6-methoxyphenyl)methyl]azetidin-3-yl}morpholine
• IUPAC传统名: 4-{1-[(2,3-difluoro-6-methoxyphenyl)methyl]azetidin-3-yl}morpholine
• 别名: 4-[1-(2,3-difluoro-6-methoxybenzyl)azetidin-3-yl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8970992
• LogD (pH = 7.4): 1.700009
• Log P: 1.7307614
• 摩尔折射率: 76.2915 cm^3
• 极化性: 29.2504 Å^3
• 极化表面积: 24.94 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: 0.25
• LOG S: -0.58
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 4