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

• ChemBase编号: 520993
• 分子式: C16H25N3OS
• 平均质量: 307.4542
• 单一同位素质量: 307.17183344
• SMILES: c1(ncc(cn1)CC)OC(CN1CCSCC1)CCC=C
• Canonical SMILES: C=CCCC(Oc1ncc(cn1)CC)CN1CCSCC1
• InChI: InChI=1S/C16H25N3OS/c1-3-5-6-15(13-19-7-9-21-10-8-19)20-16-17-11-14(4-2)12-18-16/h3,11-12,15H,1,4-10,13H2,2H3
• InChIKey: DLZSOYHYZYTOAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0161592
• LogD (pH = 7.4): 2.773705
• Log P: 3.4328904
• 摩尔折射率: 90.3418 cm^3
• 极化性: 34.864666 Å^3
• 极化表面积: 38.25 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 0
• Log P: 3.58
• LOG S: -3.49
• 极化表面积: 38.25 Å^2