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

• ChemBase编号: 588873
• 分子式: C15H23N3OS
• 平均质量: 293.42762
• 单一同位素质量: 293.15618337
• SMILES: n1c(ccnc1C)OC(CN1CCSCC1)CCC=C
• Canonical SMILES: C=CCCC(Oc1ccnc(n1)C)CN1CCSCC1
• InChI: InChI=1S/C15H23N3OS/c1-3-4-5-14(12-18-8-10-20-11-9-18)19-15-6-7-16-13(2)17-15/h3,6-7,14H,1,4-5,8-12H2,2H3
• InChIKey: XPDPHCVAADTIHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(2-methylpyrimidin-4-yl)oxy]hex-5-en-1-yl}thiomorpholine
• IUPAC传统名: 4-{2-[(2-methylpyrimidin-4-yl)oxy]hex-5-en-1-yl}thiomorpholine
• 别名: 4-{2-[(2-methylpyrimidin-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): 0.32531306
• LogD (pH = 7.4): 2.1024745
• Log P: 2.7835314
• 摩尔折射率: 85.6915 cm^3
• 极化性: 33.016373 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: 2.62
• LOG S: -2.57
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 7