4-[2,2-dimethyl-3-(3-phenoxyazetidin-1-yl)propyl]morpholine

• ChemBase编号: 753961
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: N1(CC(CN2CCOCC2)(C)C)CC(C1)Oc1ccccc1
• Canonical SMILES: CC(CN1CCOCC1)(CN1CC(C1)Oc1ccccc1)C
• InChI: InChI=1S/C18H28N2O2/c1-18(2,14-19-8-10-21-11-9-19)15-20-12-17(13-20)22-16-6-4-3-5-7-16/h3-7,17H,8-15H2,1-2H3
• InChIKey: NJZSIDDEFHACFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2,2-dimethyl-3-(3-phenoxyazetidin-1-yl)propyl]morpholine
• IUPAC传统名: 4-[2,2-dimethyl-3-(3-phenoxyazetidin-1-yl)propyl]morpholine
• 别名: 4-[2,2-dimethyl-3-(3-phenoxyazetidin-1-yl)propyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.17609005
• LogD (pH = 7.4): 1.9007037
• Log P: 2.5542402
• 摩尔折射率: 88.9598 cm^3
• 极化性: 35.399136 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.28
• LOG S: -2.36
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6