4-{2-[2-(thiomorpholin-4-ylmethyl)phenoxy]ethyl}morpholine

• ChemBase编号: 567698
• 分子式: C17H26N2O2S
• 平均质量: 322.46554
• 单一同位素质量: 322.17149908
• SMILES: c1(CN2CCSCC2)c(OCCN2CCOCC2)cccc1
• Canonical SMILES: O1CCN(CC1)CCOc1ccccc1CN1CCSCC1
• InChI: InChI=1S/C17H26N2O2S/c1-2-4-17(21-12-7-18-5-10-20-11-6-18)16(3-1)15-19-8-13-22-14-9-19/h1-4H,5-15H2
• InChIKey: IDVNHXPWOSYOID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[2-(thiomorpholin-4-ylmethyl)phenoxy]ethyl}morpholine
• IUPAC传统名: 4-{2-[2-(thiomorpholin-4-ylmethyl)phenoxy]ethyl}morpholine
• 别名: 4-{2-[2-(thiomorpholin-4-ylmethyl)phenoxy]ethyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2531527
• LogD (pH = 7.4): 1.447056
• Log P: 1.9182742
• 摩尔折射率: 93.5176 cm^3
• 极化性: 36.609844 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: 1.45
• LOG S: -1.78
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6