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

• ChemBase编号: 691293
• 分子式: C16H25N3O3S
• 平均质量: 339.453
• 单一同位素质量: 339.16166268
• SMILES: c1(nc(cc(n1)OC)OC)OC(CN1CCSCC1)CCC=C
• Canonical SMILES: C=CCCC(Oc1nc(OC)cc(n1)OC)CN1CCSCC1
• InChI: InChI=1S/C16H25N3O3S/c1-4-5-6-13(12-19-7-9-23-10-8-19)22-16-17-14(20-2)11-15(18-16)21-3/h4,11,13H,1,5-10,12H2,2-3H3
• InChIKey: IFCISJJDYRYDCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0956961
• LogD (pH = 7.4): 2.820596
• Log P: 3.3484728
• 摩尔折射率: 94.253 cm^3
• 极化性: 36.30919 Å^3
• 极化表面积: 56.71 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.17
• LOG S: -4.23
• 极化表面积: 56.71 Å^2
• 可自由旋转的化学键: 9