4-{1-[3-(2-ethylphenoxy)azetidin-1-yl]-2-methylpropan-2-yl}morpholine

• ChemBase编号: 561545
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: N1(CC(N2CCOCC2)(C)C)CC(Oc2c(CC)cccc2)C1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)CC(N1CCOCC1)(C)C
• InChI: InChI=1S/C19H30N2O2/c1-4-16-7-5-6-8-18(16)23-17-13-20(14-17)15-19(2,3)21-9-11-22-12-10-21/h5-8,17H,4,9-15H2,1-3H3
• InChIKey: RSGUAAJUEAVNOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[3-(2-ethylphenoxy)azetidin-1-yl]-2-methylpropan-2-yl}morpholine
• IUPAC传统名: 4-{1-[3-(2-ethylphenoxy)azetidin-1-yl]-2-methylpropan-2-yl}morpholine
• 别名: 4-{2-[3-(2-ethylphenoxy)-1-azetidinyl]-1,1-dimethylethyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8197162
• LogD (pH = 7.4): 2.5766904
• Log P: 3.177747
• 摩尔折射率: 94.0343 cm^3
• 极化性: 37.16502 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: 3.06
• LOG S: -3.13
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6