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

• ChemBase编号: 653101
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: n1c(nc(cc1OC(CN1CCOCC1)CCC=C)C)c1ccccc1
• Canonical SMILES: C=CCCC(Oc1cc(C)nc(n1)c1ccccc1)CN1CCOCC1
• InChI: InChI=1S/C21H27N3O2/c1-3-4-10-19(16-24-11-13-25-14-12-24)26-20-15-17(2)22-21(23-20)18-8-6-5-7-9-18/h3,5-9,15,19H,1,4,10-14,16H2,2H3
• InChIKey: WUUGZSUNHKFBRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7624846
• LogD (pH = 7.4): 4.093596
• Log P: 4.223454
• 摩尔折射率: 114.7841 cm^3
• 极化性: 40.936775 Å^3
• 极化表面积: 47.48 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: 5
• 质子供体: 0
• Log P: 3.62
• LOG S: -3.86
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 8