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

• ChemBase编号: 452297
• 分子式: C15H23N3O3
• 平均质量: 293.36142
• 单一同位素质量: 293.17394161
• SMILES: c1(ncnc(c1)OC)OC(CN1CCOCC1)CCC=C
• Canonical SMILES: C=CCCC(Oc1ncnc(c1)OC)CN1CCOCC1
• InChI: InChI=1S/C15H23N3O3/c1-3-4-5-13(11-18-6-8-20-9-7-18)21-15-10-14(19-2)16-12-17-15/h3,10,12-13H,1,4-9,11H2,2H3
• InChIKey: OIUTVWOYKPUQGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1255965
• LogD (pH = 7.4): 2.185219
• Log P: 2.2476988
• 摩尔折射率: 81.5582 cm^3
• 极化性: 31.412607 Å^3
• 极化表面积: 56.71 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: 6
• 质子供体: 0
• Log P: 2.12
• LOG S: -2.14
• 极化表面积: 56.71 Å^2
• 可自由旋转的化学键: 8