4-{2-[(6-ethylpyrimidin-4-yl)oxy]hex-5-en-1-yl}thiomorpholine

• ChemBase编号: 584083
• 分子式: C16H25N3OS
• 平均质量: 307.4542
• 单一同位素质量: 307.17183344
• SMILES: c1(ncnc(c1)CC)OC(CN1CCSCC1)CCC=C
• Canonical SMILES: C=CCCC(Oc1ncnc(c1)CC)CN1CCSCC1
• InChI: InChI=1S/C16H25N3OS/c1-3-5-6-15(12-19-7-9-21-10-8-19)20-16-11-14(4-2)17-13-18-16/h3,11,13,15H,1,4-10,12H2,2H3
• InChIKey: OYGMUSBNHQHRKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(6-ethylpyrimidin-4-yl)oxy]hex-5-en-1-yl}thiomorpholine
• IUPAC传统名: 4-{2-[(6-ethylpyrimidin-4-yl)oxy]hex-5-en-1-yl}thiomorpholine
• 别名: 4-{2-[(6-ethylpyrimidin-4-yl)oxy]hex-5-en-1-yl}thiomorpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7947461
• LogD (pH = 7.4): 2.5554028
• Log P: 3.2224777
• 摩尔折射率: 90.2855 cm^3
• 极化性: 34.8573 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.4
• LOG S: -3.34
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 8