4-{2,2-dimethyl-3-[3-(2-methylphenoxy)azetidin-1-yl]propyl}morpholine

• ChemBase编号: 649152
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: N1(CC(CN2CCOCC2)(C)C)CC(Oc2c(C)cccc2)C1
• Canonical SMILES: Cc1ccccc1OC1CN(C1)CC(CN1CCOCC1)(C)C
• InChI: InChI=1S/C19H30N2O2/c1-16-6-4-5-7-18(16)23-17-12-21(13-17)15-19(2,3)14-20-8-10-22-11-9-20/h4-7,17H,8-15H2,1-3H3
• InChIKey: IHZAKMFOIVMHIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2,2-dimethyl-3-[3-(2-methylphenoxy)azetidin-1-yl]propyl}morpholine
• IUPAC传统名: 4-{2,2-dimethyl-3-[3-(2-methylphenoxy)azetidin-1-yl]propyl}morpholine
• 别名: 4-{2,2-dimethyl-3-[3-(2-methylphenoxy)azetidin-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): 0.34751806
• LogD (pH = 7.4): 2.4179032
• Log P: 3.0676615
• 摩尔折射率: 94.001 cm^3
• 极化性: 37.165844 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: 2.74
• LOG S: -2.85
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6