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

• ChemBase编号: 589834
• 分子式: C15H23N3OS
• 平均质量: 293.42762
• 单一同位素质量: 293.15618337
• SMILES: c1(nc(ccn1)C)OC(CN1CCSCC1)CCC=C
• Canonical SMILES: C=CCCC(Oc1nccc(n1)C)CN1CCSCC1
• InChI: InChI=1S/C15H23N3OS/c1-3-4-5-14(12-18-8-10-20-11-9-18)19-15-16-7-6-13(2)17-15/h3,6-7,14H,1,4-5,8-12H2,2H3
• InChIKey: XDKMQNVJWUFNIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(4-methylpyrimidin-2-yl)oxy]hex-5-en-1-yl}thiomorpholine
• IUPAC传统名: 4-{2-[(4-methylpyrimidin-2-yl)oxy]hex-5-en-1-yl}thiomorpholine
• 别名: 4-{2-[(4-methylpyrimidin-2-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): 0.2087432
• LogD (pH = 7.4): 1.9633512
• Log P: 2.6062706
• 摩尔折射率: 85.2911 cm^3
• 极化性: 33.02128 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.05
• LOG S: -2.94
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 7